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| CAS Number | 81-23-2 |
| Catalog Number | AG0036HD(AGN-PC-0OIIJ7) |
| Chemical Name | Dehydrocholic acid |
| IUPAC Name | (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid |
| InChI | InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 |
| InChI Key | OHXPGWPVLFPUSM-KLRNGDHRSA-N |
| MDL Number | MFCD00066410 |
| Molecular Formula | C24H34O5 |
| Molecular Weight | 402.5238 |
| NSC Number | 8796 |
| SMILES | C[C@H](CCC(O)=O)[C@H]([C@]34C)CC[C@@]3([H])[C@]2([H])C(C[C@]1([H])CC(CC[C@@](C)1[C@]([H])2CC4=O)=O)=O |
| UNII | NH5000009I |
| Synonyms | (5beta)-3,7,12-Trioxocholan-24-oic Acid,
Atrocholin,
Cholan HMB,
Cholan-HMB,
CholanHMB,
Chologon,
Decholin,
Dehydrocholate,
Dehydrocholate, Sodium,
Dehydrocholic Acid,
Dehydrocholic Acid, Lithium Salt,
Dehydrocholic Acid, Magnesium Salt,
Dehydrocholic Acid, Potassium Salt,
Dehydrocholic Acid, Sodium Salt,
Ketocholanic Acid,
Sodium Dehydrocholate,
Triketocholanic Acid,
Trioxocholate,
dehydrocholic acid,
Decholin,
81-23-2,
Dehystolin,
Felacrinos,
Sanocholen,
Oxycholin,
Ketocholanic acid,
Bilidren,
Bilostat,
Cholagon,
Cholimed,
Chologon,
Dehychol,
Didrocolo,
Drenobyl,
Novocolin,
Procholon,
Acolen,
Dehycon,
Didocol,
Dilabil,
Erebile,
Hykolex,
Deidrocolico Vita,
dehydrocholate,
Biochol,
Dehycol,
Ketochol,
Khologon,
Triketocholanic acid,
Doxycholpotassium,
Cholan DH,
Cholic acid, dehydro-,
Dee-Co,
3,7,12-Trioxocholanic acid,
Dehydrocholsaeure,
3,7,12-Triketocholanic acid,
3,7,12-Trioxo-5beta-cholanic acid,
Acide dehydrocholique,
3,7,12-Trioxo-5beta-cholan-24-oic acid,
Hydrochol,
3,7,12-Triketo-5beta-cholanoic acid,
Dehydrocholsaeure [German],
Acido deidrocolico [DCIT],
Acido dehidrocolico [Spanish],
Acide dehydrocholique [French],
Acidum dehydrocholicum [Latin],
UNII-NH5000009I,
Acido dehidrocolico [INN-Spanish],
Acide dehydrocholique [INN-French],
Acidum dehydrocholicum [INN-Latin],
NSC 8796,
EINECS 201-335-7,
BRN 3226734,
5beta-Cholanic acid, 3,7,12-trioxo-,
MLS000069501,
(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid,
(5beta)-3,7,12-trioxocholan-24-oic acid,
3,7,12-Trioxo-5-beta-cholan-24-oic acid,
CHEBI:31459,
OHXPGWPVLFPUSM-KLRNGDHRSA-N,
C24H34O5,
Cholan-24-oic acid, 3,7,12-trioxo-, (5beta)-,
5beta-Cholanic acid-3,5,12-trione,
Cholan-24-oic acid, 3,7,12-trioxo-, (5-beta)-,
MFCD00066410,
NH5000009I,
SMR000058603,
DSSTox_CID_2888,
5-beta-Cholan-24-oic acid, 3,7,12-trioxo-,
DSSTox_RID_76775,
Cholan-24-oic acid, 3,7,12-trioxo-, (5b)-,
DSSTox_GSID_22888,
Cholepatin,
3,7,12-triketo-5b-cholanic acid,
Cholan-24-oic acid, 3,7,12-trioxo-, (5.beta.)-,
Acido deidrocolico,
Acido dehidrocolico,
4-((1S,2S,7S,11S,10R,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0<2, 7>.0<11,15>]heptadec-14-yl)pentanoic acid,
Acidum dehydrocholicum,
dehydrocholic,
Atrocholin,
Trioxocholate,
Decholine,
Dilahil,
dehydocholic acid,
dehydrocholic-acid,
NCGC00095777-01,
Decholin (TN),
Dehydrocholic acid [INN:BAN:JAN],
Prestwick_498,
Dehydrocholic acid [USP:INN:BAN:JAN],
94107-86-5,
Opera_ID_1391,
Prestwick3_000123,
3,12-Trioxocholanic acid,
3,12-Triketocholanic acid,
SCHEMBL26391,
BSPBio_000166,
4-10-00-03478 (Beilstein Handbook Reference),
MLS001076501,
MLS001424181,
AC1L1N21,
BPBio1_000184,
CHEMBL514446,
DTXSID2022888,
CTK5H5009,
BIC0609,
NSC8796,
3,7,12-trioxo-5-cholanic acid,
HMS2052A11,
HMS2095I08,
HMS2235J07,
HMS3712I08,
HY-B1393,
NSC-8796,
ZINC3860869,
3,7,12-Trioxo-24-cholanic acid,
Purified dehydrocholic acid (JP17),
Tox21_111519,
LMST04010106,
PDSP2_000076,
s4562,
3,12-Trioxo-5.beta.-cholanic acid,
Dehydrocholic acid (JP17/USP/INN),
Dehydrocholic acid, >=99.0% (T),
3,12-Triketo-5.beta.-cholanic acid,
AKOS024284359,
Tox21_111519_1,
3,12-Triketo-5.beta.-cholanoic acid,
5.beta.-Cholanic acid,7,12-trioxo-,
API0002239,
CCG-101103,
CS-4902,
DB11622,
NC00353,
3,7,12-Trioxo-5.beta.-cholanic acid,
3,7,12-Trioxocholan-24-oic acid #,
3,7,12-Triketo-5.beta.-cholanic acid,
NCGC00024025-03,
NCGC00024025-05,
3,7,12-Triketo-5.beta.-cholanoic acid,
AJ-46071,
AK-78702,
AN-24040,
CPD000058603,
LS-53056,
SAM001246857,
ST075165,
5.beta.-Cholanic acid, 3,7,12-trioxo-,
3,12-Trioxo-5.beta.-cholan-24-oic acid,
AX8083115,
5.beta.-Cholan-24-oic acid,7,12-trioxo-,
D0042,
ST24046425,
3,7,12-Trioxo-5.beta.-cholan-24-oic acid,
5beta-Cholan-24-oic acid, 3,7,12-trioxo-,
C13154,
D01693,
3,7,12-Tri-keto-5.beta.-Cholan-24-oic acid,
5.beta.-Cholan-24-oic acid, 3,7,12-trioxo-,
Cholan-24-oic acid,7,12-trioxo-, (5.beta.)-,
SR-01000003022,
SR-01000003022-3,
W-104212,
5beta-Cholan-24-oic acid, 3,7,12-trioxo- (8CI),
BRD-K90976994-001-02-1,
Dehydrocholic acid, United States Pharmacopeia (USP) Reference Standard,
(R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid,
dehydrocholicacid,
dehydrocholsyre-,
Sodium dehydrocholate,
Purified dehydrocholic acid,
CID6674,
AR-1F0099,
C24-H34-O5,
CAS-81-23-2,
3,7,12-Trioxo-5beta-cholan-24-oicacid,
(5-beta)-3,7,12-Trioxocholan-24-oic acid,
DHC,
99726-76-8,
|
| Complexity | 756 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 8 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 402.241g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 402.531g/mol |
| Monoisotopic Mass | 402.241g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 88.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
| Symbol: | |
| Hazard Class | |
| Hazard statements | H302-H315-H319-H335 |
| Packing Group | |
| Precautionary statements | P261-P305+P351+P338 |
| UN Code |
| Chemical Name: | Batch Number: | |
| Chemical Structure: | CAS Registry No: | |
| Product ID: | ||
| Manufacture Date: | ||
| Storage Temperature: | ||
| Formula: | ||
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| Test: | Result: |

