(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C56H92O2 — CID 167604203

IUPAC(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](/C=C/C1CCCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC1CCCC1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O.C28H44O/c2*1-19(8-9-20-6-4-5-7-20)24-12-13-25-23-11-10-21-18-22(29)14-16-27(21,2)26(23)15-17-28(24,25)3/h19-26,29H,4-18H2,1-3H3;8-10,19-20,22-26,29H,4-7,11-18H2,1-3H3/b;9-8+/t19-,21?,22+,23+,24-,25+,26+,27+,28-;19-,22+,23+,24-,25+,26+,27+,28-/m11/s1
InChIKeyKDURCJVKERINPR-ASVLRYACSA-N
MW797.35 g/mol
LogP14.92
Rot. Bonds7

About (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 167604203) has the molecular formula C56H92O2 and a molecular weight of 797.35 g/mol. Its IUPAC name is (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID167604203
Molecular FormulaC56H92O2
Molecular Weight797.35 g/mol
Exact Mass796.71
IUPAC Name(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](/C=C/C1CCCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC1CCCC1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O.C28H44O/c2*1-19(8-9-20-6-4-5-7-20)24-12-13-25-23-11-10-21-18-22(29)14-16-27(21,2)26(23)15-17-28(24,25)3/h19-26,29H,4-18H2,1-3H3;8-10,19-20,22-26,29H,4-7,11-18H2,1-3H3/b;9-8+/t19-,21?,22+,23+,24-,25+,26+,27+,28-;19-,22+,23+,24-,25+,26+,27+,28-/m11/s1
InChIKeyKDURCJVKERINPR-ASVLRYACSA-N
XLogP14.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.35
LogP ≤ 514.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

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CID 167637731
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CID 68577086
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-ethyloctan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-ethyloct-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(2-methylcyclopropyl)butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21121969
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,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-3-ol
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(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cycloheptylbut-3-en-2-yl]-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
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(3S)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6432322
(3R,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2R,5S)-5-[(1S,2S)-2-methylcyclopropyl]hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102504580
(3R,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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10,13-dimethyl-17-[(Z)-5-propan-2-yloct-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 167604203) is (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](/C=C/C1CCCC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.C[C@H](CCC1CCCC1)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is KDURCJVKERINPR-ASVLRYACSA-N. The full InChI is InChI=1S/C28H48O.C28H44O/c2*1-19(8-9-20-6-4-5-7-20)24-12-13-25-23-11-10-21-18-22(29)14-16-27(21,2)26(23)15-17-28(24,25)3/h19-26,29H,4-18H2,1-3H3;8-10,19-20,22-26,29H,4-7,11-18H2,1-3H3/b;9-8+/t19-,21?,22+,23+,24-,25+,26+,27+,28-;19-,22+,23+,24-,25+,26+,27+,28-/m11/s1.
What are the key properties of (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 797.35 g/mol, XLogP of 14.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-cyclopentylbutan-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;(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-4-cyclopentylbut-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 167604203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).