(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

C32H50O3 — CID 172549717

IUPAC(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
SMILESCc1ccccc1C(O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50O3/c1-20-8-5-6-10-22(20)28(33)11-7-9-21(2)24-14-15-25-23-12-13-27-30(35)29(34)17-19-32(27,4)26(23)16-18-31(24,25)3/h5-6,8,10,21,23-30,33-35H,7,9,11-19H2,1-4H3/t21-,23+,24-,25+,26+,27+,28?,29+,30-,31-,32-/m1/s1
InChIKeyVFJWQJZCTBZMCY-OXDABRKUSA-N
MW482.75 g/mol
LogP6.83
Rot. Bonds6

About (3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol

(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol (PubChem CID 172549717) has the molecular formula C32H50O3 and a molecular weight of 482.75 g/mol. Its IUPAC name is (3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
PubChem CID172549717
Molecular FormulaC32H50O3
Molecular Weight482.75 g/mol
Exact Mass482.38
IUPAC Name(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
SMILESCc1ccccc1C(O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H50O3/c1-20-8-5-6-10-22(20)28(33)11-7-9-21(2)24-14-15-25-23-12-13-27-30(35)29(34)17-19-32(27,4)26(23)16-18-31(24,25)3/h5-6,8,10,21,23-30,33-35H,7,9,11-19H2,1-4H3/t21-,23+,24-,25+,26+,27+,28?,29+,30-,31-,32-/m1/s1
InChIKeyVFJWQJZCTBZMCY-OXDABRKUSA-N
XLogP6.83
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol with MolForge

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Related Compounds

(4S,5R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 45044284
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-17-[(2R)-6-hydroxy-6-(2-methoxyphenyl)hexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 169103281
(3R,4S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-methylphenyl)methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10458382
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-(2,4-difluorophenyl)-6-hydroxyhexan-2-yl]-7,7-difluoro-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol
CID 176657011
(3S)-17-[1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 5321818
2-[(3R)-3-[(3S,5R,8S,9S,10R,13R,14S,17R)-3,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,4-dihydroisoquinolin-1-one
CID 176746888
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-7,7-difluoro-17-[(2R)-6-(4-fluoro-2-methoxyphenyl)-6-hydroxyhexan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4-diol
CID 176656975
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(2,6-dimethylphenyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 139376751
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630
(3R,5S,8R,9S,10S,13R,14S,17R)-3-(2-hydroxy-2-phenylethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 101118005
(2R,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 23253081

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol?
The IUPAC name of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol (CID 172549717) is (3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol.
What is the SMILES notation for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol?
The canonical SMILES for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol is Cc1ccccc1C(O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol?
The InChIKey is VFJWQJZCTBZMCY-OXDABRKUSA-N. The full InChI is InChI=1S/C32H50O3/c1-20-8-5-6-10-22(20)28(33)11-7-9-21(2)24-14-15-25-23-12-13-27-30(35)29(34)17-19-32(27,4)26(23)16-18-31(24,25)3/h5-6,8,10,21,23-30,33-35H,7,9,11-19H2,1-4H3/t21-,23+,24-,25+,26+,27+,28?,29+,30-,31-,32-/m1/s1.
What are the key properties of (3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol?
(3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol has a molecular weight of 482.75 g/mol, XLogP of 6.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-(2-methylphenyl)hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol is sourced from PubChem (CID 172549717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).