(3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol

C29H52O2 — CID 153313883

IUPAC(3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](C[C@H](O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(C)(C)C)CC[C@@H]32)C1
InChIInChI=1S/C29H52O2/c1-8-29(31)16-15-27(6)20(18-29)17-24(30)25-22-10-9-21(19(2)11-13-26(3,4)5)28(22,7)14-12-23(25)27/h19-25,30-31H,8-18H2,1-7H3/t19-,20+,21-,22+,23+,24+,25+,27+,28-,29+/m1/s1
InChIKeyQHSNXVCUCCXIIP-USUBWYRRSA-N
MW432.73 g/mol
LogP7.22
Rot. Bonds4

About (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol

(3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol (PubChem CID 153313883) has the molecular formula C29H52O2 and a molecular weight of 432.73 g/mol. Its IUPAC name is (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
PubChem CID153313883
Molecular FormulaC29H52O2
Molecular Weight432.73 g/mol
Exact Mass432.40
IUPAC Name(3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](C[C@H](O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(C)(C)C)CC[C@@H]32)C1
InChIInChI=1S/C29H52O2/c1-8-29(31)16-15-27(6)20(18-29)17-24(30)25-22-10-9-21(19(2)11-13-26(3,4)5)28(22,7)14-12-23(25)27/h19-25,30-31H,8-18H2,1-7H3/t19-,20+,21-,22+,23+,24+,25+,27+,28-,29+/m1/s1
InChIKeyQHSNXVCUCCXIIP-USUBWYRRSA-N
XLogP7.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.73
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol with MolForge

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Related Compounds

10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 22267037
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 90142459
(3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane
CID 172574902
(5R,7R,8S,9S,10R,13S,14R,17S)-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]phenanthren-7-ol
CID 125030036
(5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 142797493
(5R,7R,8R,9S,10S,13R,14S,17R)-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]phenanthren-7-ol
CID 12724566
(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 67140425
(5S,7R,10S,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
CID 154627034
(10S,13R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
CID 142092235
(4S)-4-[(5S,7R,8R,9R,10S,13R,14R,17R)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 7173530
4-[(10S,13R)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 177196195
(5S,7R,10S,13R,17R)-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-7-ol
CID 142092230

Frequently Asked Questions

What is the IUPAC name of (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol (CID 153313883) is (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol is CC[C@]1(O)CC[C@@]2(C)[C@@H](C[C@H](O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(C)(C)C)CC[C@@H]32)C1.
What is the InChIKey of (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is QHSNXVCUCCXIIP-USUBWYRRSA-N. The full InChI is InChI=1S/C29H52O2/c1-8-29(31)16-15-27(6)20(18-29)17-24(30)25-22-10-9-21(19(2)11-13-26(3,4)5)28(22,7)14-12-23(25)27/h19-25,30-31H,8-18H2,1-7H3/t19-,20+,21-,22+,23+,24+,25+,27+,28-,29+/m1/s1.
What are the key properties of (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol?
(3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 432.73 g/mol, XLogP of 7.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5,5-dimethylhexan-2-yl]-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 153313883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).