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

C30H54O2 — CID 167490449

IUPAC(3S,5S,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CCC3[C@@H]4[C@H](C)C[C@H]([C@H](C)CCCC(C)(C)O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H54O2/c1-8-30(32)17-16-28(6)22(19-30)11-12-23-24(28)13-15-29(7)25(18-21(3)26(23)29)20(2)10-9-14-27(4,5)31/h20-26,31-32H,8-19H2,1-7H3/t20-,21-,22+,23?,24+,25-,26+,28+,29-,30+/m1/s1
InChIKeyWAHUBMMLDFCVRT-DCADSKOSSA-N
MW446.76 g/mol
LogP7.61
Rot. Bonds6

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

(3S,5S,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 167490449) has the molecular formula C30H54O2 and a molecular weight of 446.76 g/mol. Its IUPAC name is (3S,5S,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-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,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID167490449
Molecular FormulaC30H54O2
Molecular Weight446.76 g/mol
Exact Mass446.41
IUPAC Name(3S,5S,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CCC3[C@@H]4[C@H](C)C[C@H]([C@H](C)CCCC(C)(C)O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H54O2/c1-8-30(32)17-16-28(6)22(19-30)11-12-23-24(28)13-15-29(7)25(18-21(3)26(23)29)20(2)10-9-14-27(4,5)31/h20-26,31-32H,8-19H2,1-7H3/t20-,21-,22+,23?,24+,25-,26+,28+,29-,30+/m1/s1
InChIKeyWAHUBMMLDFCVRT-DCADSKOSSA-N
XLogP7.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,5S,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-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,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
(3S,5S,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167490533
(3S,5S,9S,13R,14S,17R)-3-ethyl-17-[(3R)-7-hydroxy-7-methyloctan-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167490506
1-[(3S,15S)-3-ethyl-3-hydroxy-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 167490504
(3R,5S,10S,13R,17R)-3-(fluoromethyl)-17-[(2R)-5-hydroxy-5-methylhexan-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 89434221
(3S,5S,8R,9S,10S,13R,14S,15R,17R)-15-cyclopropyl-3-ethyl-17-[(2S)-1-iodopropan-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 167490251
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-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 134451625
(3S,5S,8R,9S,10S,13R,17R)-17-[(2R)-6-hydroxy-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-3-ol
CID 176746853
(3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71509104
(3R,5R,8R,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146660049
methyl 5-[(3S,5S,8R,9S,10S,13S,14S,16R,17S)-3-ethyl-3-hydroxy-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate
CID 167490669
(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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-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,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 167490449) is (3S,5S,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-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,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-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,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@@]2(C)[C@@H](CCC3[C@@H]4[C@H](C)C[C@H]([C@H](C)CCCC(C)(C)O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3S,5S,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is WAHUBMMLDFCVRT-DCADSKOSSA-N. The full InChI is InChI=1S/C30H54O2/c1-8-30(32)17-16-28(6)22(19-30)11-12-23-24(28)13-15-29(7)25(18-21(3)26(23)29)20(2)10-9-14-27(4,5)31/h20-26,31-32H,8-19H2,1-7H3/t20-,21-,22+,23?,24+,25-,26+,28+,29-,30+/m1/s1.
What are the key properties of (3S,5S,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,5S,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-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 446.76 g/mol, XLogP of 7.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-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 167490449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).