(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C31H54O3 — CID 158512392

IUPAC(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCOC1CCC(O)(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C31H54O3/c1-21(10-15-31(33)16-11-23(34-5)12-17-31)25-8-9-26-24-7-6-22-20-28(2,32)18-19-29(22,3)27(24)13-14-30(25,26)4/h21-27,32-33H,6-20H2,1-5H3/t21-,22+,23?,24+,25-,26+,27+,28+,29+,30-,31?/m1/s1
InChIKeyQOJKGBSSFQHNER-OYGYENRVSA-N
MW474.77 g/mol
LogP7.13
Rot. Bonds5

About (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 158512392) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID158512392
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Name(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCOC1CCC(O)(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1
InChIInChI=1S/C31H54O3/c1-21(10-15-31(33)16-11-23(34-5)12-17-31)25-8-9-26-24-7-6-22-20-28(2,32)18-19-29(22,3)27(24)13-14-30(25,26)4/h21-27,32-33H,6-20H2,1-5H3/t21-,22+,23?,24+,25-,26+,27+,28+,29+,30-,31?/m1/s1
InChIKeyQOJKGBSSFQHNER-OYGYENRVSA-N
XLogP7.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 22950348
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 135209405
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-[4-(difluoromethoxy)-1-hydroxycyclohexyl]butan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451748
(3S)-17-[(2R)-5-hydroxy-8-methoxyoctan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728649
3,10,13-trimethyl-17-(5-methylhept-6-yn-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123740678
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159102592
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159102593
(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-4-(4-fluoro-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158627759
(3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154030832
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclobutyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxycyclobutyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158824054
3,10,13-trimethyl-17-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123574838

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 158512392) is (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is COC1CCC(O)(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)CC1.
What is the InChIKey of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is QOJKGBSSFQHNER-OYGYENRVSA-N. The full InChI is InChI=1S/C31H54O3/c1-21(10-15-31(33)16-11-23(34-5)12-17-31)25-8-9-26-24-7-6-22-20-28(2,32)18-19-29(22,3)27(24)13-14-30(25,26)4/h21-27,32-33H,6-20H2,1-5H3/t21-,22+,23?,24+,25-,26+,27+,28+,29+,30-,31?/m1/s1.
What are the key properties of (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 474.77 g/mol, XLogP of 7.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-(1-hydroxy-4-methoxycyclohexyl)butan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 158512392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).