(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

C30H54O2 — CID 167490506

IUPAC(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
SMILESCC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C3CC[C@H]4C[C@](O)(CC)CCC4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H54O2/c1-7-21(10-9-16-27(3,4)31)24-13-14-25-23-12-11-22-20-30(32,8-2)19-18-28(22,5)26(23)15-17-29(24,25)6/h21-26,31-32H,7-20H2,1-6H3/t21-,22+,23?,24-,25+,26+,28?,29-,30+/m1/s1
InChIKeyXIMAPBOVRMMQHN-OJJQWEKQSA-N
MW446.76 g/mol
LogP7.75
Rot. Bonds7

About (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

(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 (PubChem CID 167490506) has the molecular formula C30H54O2 and a molecular weight of 446.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167490506
Molecular FormulaC30H54O2
Molecular Weight446.76 g/mol
Exact Mass446.41
IUPAC Name(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
SMILESCC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C3CC[C@H]4C[C@](O)(CC)CCC4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H54O2/c1-7-21(10-9-16-27(3,4)31)24-13-14-25-23-12-11-22-20-30(32,8-2)19-18-28(22,5)26(23)15-17-29(24,25)6/h21-26,31-32H,7-20H2,1-6H3/t21-,22+,23?,24-,25+,26+,28?,29-,30+/m1/s1
InChIKeyXIMAPBOVRMMQHN-OJJQWEKQSA-N
XLogP7.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 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,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
(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
(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
(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
(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146483236
(3S,5S,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-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
CID 134455113
(3S)-3-ethyl-17-[(2S)-3-hydroxy-4-methylpentan-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 167251740
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1R,2S)-1-cyclopropyl-1-hydroxypropan-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 171642816
(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,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
(1S,2S,5R,8S,11R,12S,15R,16R)-5-ethyl-2,16-dimethyl-15-[(2R,5R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecan-5-ol
CID 167490583

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2C3CC[C@H]4C[C@](O)(CC)CCC4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is XIMAPBOVRMMQHN-OJJQWEKQSA-N. The full InChI is InChI=1S/C30H54O2/c1-7-21(10-9-16-27(3,4)31)24-13-14-25-23-12-11-22-20-30(32,8-2)19-18-28(22,5)26(23)15-17-29(24,25)6/h21-26,31-32H,7-20H2,1-6H3/t21-,22+,23?,24-,25+,26+,28?,29-,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.76 g/mol, XLogP of 7.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167490506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).