![Chemical structure of (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol, CAS 22350-41-0](https://api.angenesci.com/structure/2634/22350-41-0.png)
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| CAS Number | 22350-41-0 |
| Catalog Number | AG00BFH0(AGN-PC-0QYYEE) |
| Chemical Name | (1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol |
| IUPAC Name | (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol |
| InChI | InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1 |
| InChI Key | QYSXJUFSXHHAJI-YRZJJWOYSA-N |
| MDL Number | MFCD12026287 |
| Molecular Formula | C27H44O |
| Molecular Weight | 384.6377 |
| SMILES | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC/C2=CC=C3/C[C@H](CCC3=C)O)C |
| UN Number | 2811 |
| Synonyms | (3 beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol,
Calciol,
Cholecalciferol,
Cholecalciferols,
Vitamin D 3,
Vitamin D3,
Vitamin D3,
cholecalciferol,
67-97-0,
Calciol,
Colecalciferol,
VITAMIN D,
Oleovitamin D3,
Arachitol,
Ricketon,
Trivitan,
Deparal,
Vigorsan,
Activated 7-dehydrocholesterol,
Colecalcipherol,
Delsterol,
Ebivit,
Quintox,
Colecalciferolum,
Cholecalciferolum,
(+)-Vitamin D3,
D3-Vicotrat,
D3-Vigantol,
vitamin d-3,
Vi-de-3-hydrosol,
NEO Dohyfral D3,
Vitinc Dan-Dee-3,
Rampage,
Cholecalciferol, D3,
Vigantol,
Vi-De3,
Colecalciferolo [DCIT],
Duphafral D3 1000,
FeraCol,
1406-16-2,
MFCD00078131,
Colecalciferolum [INN-Latin],
7-Dehydrocholestrol, activated,
Irradiated 7-dehydrocholesterol,
CCRIS 5813,
CCRIS 6286,
HSDB 820,
7-Dehydrocholesterol, irradiated,
CC,
CHEBI:28940,
Vitamin D3 emulsifiable,
EINECS 200-673-2,
EINECS 215-797-2,
EPA Pesticide Chemical Code 202901,
NSC 375571,
9,10-Secocholesta-5,7,10(19)-trien-3-beta-ol,
7-Dehydrocholesterol activated,
QYSXJUFSXHHAJI-YRZJJWOYSA-N,
VidDe-3-hydrosol,
9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3-ol,
Colecalciferol (INN),
Colecalciferol [INN],
NCGC00159331-02,
(3beta,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol,
(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-ol,
(5Z,7E)-(3S)-9,10-secocholesta-5,7,10(19)-trien-3-ol,
9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3beta,5Z,7E)-,
DSSTox_CID_6294,
DSSTox_RID_78090,
DSSTox_GSID_26294,
Provitina,
(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLIDENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL,
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,
Vitamin D3 (Cholecalciferol),
UNII-1C6V77QF41,
Micro-dee,
Vitamin D3, 99%, crystalline,
9,10-Seco(5Z,7E)-5,7,10(19)-cholestatrien-3beta-ol,
Colecalciferolo,
Delta-D,
(3S,5Z,7E)-9,10-secocholesta-5,7,10(19)-trien-3-ol,
9,10-Secocholesta-5(Z),7(E),10(19)-trien-3(.beta.)-ol,
9,10-Secocholestra-5,7,10(19)-trien-3-ol, (3beta,5Z,7E)-,
Vigantol Oil,
Colecalciferol D3,
Vitamin D 3,
UNII-9VU1KI44GP,
Vitamin D3; Cholecalciferol,
1C6V77QF41,
Devaron,
Videkhol,
cholecalciferol (Vitamin D3),
NSC375571,
Granuvit D3,
NSC-375571,
Cholecalciferol [USAN:BAN:JAN],
DP-R206,
CAS-67-97-0,
Prestwick_63,
Cholecalciferol D3,
Cyclohexanol, 3-((2E)-2-((1R,3aS,7aR)-1-((1R)-1,5-dimethylhexyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-, (1S,3Z)-,
Cyclohexanol, 3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1S,3Z)-,
9,10-secocholesta-5,7,10-trien-3-ol,
Cholecalciferol [USP:BAN:JAN:ISO],
(5e)-cholecalciferol,
()-Vitamin D3,
22350-41-0,
Delta-D (TN),
AC1NQXLN,
Prestwick3_000429,
vitamin-d3-cholecalciferol,
bmse000507,
UPCMLD-DP152,
SCHEMBL3126,
9VU1KI44GP,
CHEMBL1042,
BSPBio_000418,
Cholecalciferol (JP17/USP),
BPBio1_000460,
MEGxm0_000458,
DTXSID6026294,
UPCMLD-DP152:001,
ACon1_001997,
HMS2096E20,
Cholecalciferol, >=98% (HPLC),
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,
Cholecalciferol, analytical standard,
ZINC4474460,
Tox21_111578,
Tox21_202546,
BDBM50030475,
LMST03020001,
LS-825,
s4063,
AKOS015950641,
AC-8884,
CS-1179,
DB00169,
LS-1570,
SMP1_000068,
NCGC00091072-01,
NCGC00159331-04,
NCGC00260095-01,
AK172611,
HY-15398,
K119,
SC-18322,
Cholecalciferol (D3), analytical standard,
AB1002422,
3412-EP2314590A1,
3412-EP2316832A1,
3412-EP2316833A1,
7058-EP2305662A1,
C05443,
D00188,
W-5072,
86554-EP2270000A1,
86554-EP2272827A1,
86554-EP2289483A1,
86554-EP2305640A2,
86554-EP2305684A1,
9,10-Secocholesta-5,7,10(19)-trien-3-ol,
Cholecalciferol, meets USP testing specifications,
078V131,
9,10-Secocholesta-5,7,10(19)-trien-3?-ol,
(5E,7E)-9,10-Secocholesta-5,7,10-trien-3-ol,
Q-201931,
3-beta,Z,7E-9,10-Secocholestr-5,7,10(19)-trien-3-ol,
Vitamin D3 solution, 100 mug/mL in ethanol, 97% (CP),
(3beta,Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol,
Cholecalciferol, European Pharmacopoeia (EP) Reference Standard,
Colecalciferol, British Pharmacopoeia (BP) Reference Standard,
Cholecalciferol, United States Pharmacopeia (USP) Reference Standard,
(+)-Vitamin D3;Cholecalciferol ; Activated 7-dehydrocholesterol; Calciol,
Cholecalciferol for system suitability, European Pharmacopoeia (EP) Reference Standard,
Cholecalciferol Impurity A (5,6-trans-Cholecalciferol, 5,6-trans-Vitamin D3),
Vitamin D3 solution, 1 mg/mL in ethanol, ampule of 1 mL, certified reference material,
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylene-cyclohexanol,
Cholecalciferol (Vitamin D3), Pharmaceutical Secondary Standard; Certified Reference Material,
calcirol,
Dihydrocholesterol,
Activated ergosterol,
Cholecalciferols,
7-Dehydrocholesterol,
Infuvite Pediatric,
Vitamin D4,
Cernevit-12,
Vitamin D3 Beadlets,
VITAMIND3,
Vitamin D3 Oily form,
Vitamin D3/Cholecalciferol,
C27H44O,
MULTI-12,
Vitamin D3, 99% 1g,
7-DHC,
VD3-D6,
Vitamin D3 CWS (Food Grade),
Cholecalciferol [USP:BAN:JAN],
Vitamin D3, 99% - 1G 1g,
C27-H44-O,
NA2811,
UN2811,
CID5280795,
CS-O-01095,
B1057,
9,10-Secocholesta-5,7,10(19)-trien-3beta-ol,
D002762,
D014807,
(3 beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol,
(3-beta,5Z,7E)-9,10-Secocholesta-5,7,10(19)-trien-3-ol,
511-28-4,
9,10-Secocholesta-5,7,10(19)-trien-3-ol, (3.beta.,5Z,7E)-,
-3-[ -2-[ -7a-methyl-1-[ -6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol,
118584-54-6,
8050-67-7,
Ciclohexanol, 3-[(2e)-2-[(1r, 3as, 7ar)-1-[(1r)-1,5-dimetilhexil] octahidro-7a-metil-4h-inden-4-ilideno] etilideno]-4-metilen-, (1s, 3z)-,
DHC,
VD3,
|
| Complexity | 610 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 384.339g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 384.648g/mol |
| Monoisotopic Mass | 384.339g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 20.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7.9 |
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