AG0037V4

2140-46-7 | (8S,9S,10R,13R,14S,17R)-17-((R)-6-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

AG0037V4

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CAS Number	2140-46-7
Catalog Number	AG0037V4(AGN-PC-0O7UW7)
Chemical Name	(8S,9S,10R,13R,14S,17R)-17-((R)-6-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name	(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI	InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChI Key	INBGSXNNRGWLJU-ZHHJOTBYSA-N
MDL Number	MFCD00057815
Molecular Formula	C27H46O2
Molecular Weight	402.6529
SMILES	C[C@@]12[C@]([C@]3([C@@]([C@]4(C)C(=CC3)C[C@@H](O)CC4)(CC1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)(C)O)C)[H])[H]
UNII	767JTD2N31
Synonyms	25-hydroxycholesterol, 25-hydroxycholesterol, (3beta)-isomer, 26-(14)C-labeled, 25-hydroxycholesterol, (3beta,20S)-isomer, 5-cholesten-3beta,25-diol, 5-cholestene-3beta,25-diol, 25-Hydroxycholesterol, 2140-46-7, 5-Cholestene-3beta,25-diol, 25-hydroxy-cholesterol, Cholest-5-ene-3beta,25-diol, 25-OHC, cholest-5-en-3beta,25-diol, UNII-767JTD2N31, (3BETA)-CHOLEST-5-ENE-3,25-DIOL, CHEBI:42977, INBGSXNNRGWLJU-ZHHJOTBYSA-N, 767JTD2N31, MFCD00057815, NCGC00181327-01, 25-hydroxy cholesterol, (3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, HC3, 25-Hydroxycholest-5-en-3-ol, 5-cholesten-3beta,25-diol, AC1L22KV, DSSTox_CID_24023, DSSTox_RID_80099, DSSTox_GSID_44023, Cholest-5-en-3b,25-diol, SCHEMBL177267, Cholest-5-ene-3?,25-diol, CHEMBL169046, GTPL2885, DTXSID5044023, 25-Hydroxycholesterol, >=98%, BDBM20182, CTK4E6668, (8S,9S,10R,13R,14S,17R)-17-((R)-6-Hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, ZINC5751264, Tox21_112790, (3?)-Cholest-5-ene-3,25-diol, LMST01010018, Cholest-5-ene-3,25-diol, (3b)-, DB04705, AN-50434, CAS-2140-46-7, HY-113134, CS-0061533, C15519, 140H467, C-46012, (3beta,14beta,17alpha)-cholest-5-ene-3,25-diol, W-201876, Bicyclo[4.1.0]heptane-3,4-diol,3,7,7-trimethyl-, (1S,3S,4S,6R)-, (1S,2R,5S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0;{2,7}.0;{11,15}]heptadec-7-en-5-ol, (3S,8S,9S,10R,13R,14S,17R)-17-((R)-6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, D06OVX, (3beta)-cholest-5-en-3-ol, cholest-5-ene-3 beta,25-diol, CID65094, 25-hydroxycholesterol, (3beta,20S)-isomer, C007997, 25-hydroxycholesterol, (3beta)-isomer, 26-(14)C-labeled,

Complexity	636
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	402.35g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	402.663g/mol
Monoisotopic Mass	402.35g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	40.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	6.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H312-H315-H319-H332-H335-H373
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

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