(3S,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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

C29H48O2 — CID 71296135

IUPAC(3S,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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
SMILESCC[C@H](/C=C/[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
InChIInChI=1S/C29H48O2/c1-7-20(19(2)3)12-17-29(6,31)26-11-10-24-23-9-8-21-18-22(30)13-15-27(21,4)25(23)14-16-28(24,26)5/h8,12,17,19-20,22-26,30-31H,7,9-11,13-16,18H2,1-6H3/b17-12+/t20-,22+,23+,24+,25+,26+,27+,28+,29+/m1/s1
InChIKeyRFCDBEXZIQZKRG-WSCQTVFPSA-N
MW428.70 g/mol
LogP6.92
Rot. Bonds5

About (3S,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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 71296135) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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 CID71296135
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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
SMILESCC[C@H](/C=C/[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
InChIInChI=1S/C29H48O2/c1-7-20(19(2)3)12-17-29(6,31)26-11-10-24-23-9-8-21-18-22(30)13-15-27(21,4)25(23)14-16-28(24,26)5/h8,12,17,19-20,22-26,30-31H,7,9-11,13-16,18H2,1-6H3/b17-12+/t20-,22+,23+,24+,25+,26+,27+,28+,29+/m1/s1
InChIKeyRFCDBEXZIQZKRG-WSCQTVFPSA-N
XLogP6.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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 71296135) is (3S,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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 CC[C@H](/C=C/[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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 RFCDBEXZIQZKRG-WSCQTVFPSA-N. The full InChI is InChI=1S/C29H48O2/c1-7-20(19(2)3)12-17-29(6,31)26-11-10-24-23-9-8-21-18-22(30)13-15-27(21,4)25(23)14-16-28(24,26)5/h8,12,17,19-20,22-26,30-31H,7,9-11,13-16,18H2,1-6H3/b17-12+/t20-,22+,23+,24+,25+,26+,27+,28+,29+/m1/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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 428.70 g/mol, XLogP of 6.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5-ethyl-2-hydroxy-6-methylhept-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 71296135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).