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

C21H34O — CID 154361671

IUPAC(8S,9R,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-ol
SMILESC=C[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C21H34O/c1-4-15-8-10-17-18-11-9-16-7-5-6-12-20(16,3)21(18,22)14-13-19(15,17)2/h4,15-18,22H,1,5-14H2,2-3H3/t15-,16?,17-,18-,19+,20-,21+/m0/s1
InChIKeyCRKJQAVFDRSGQW-HFPMIOGFSA-N
MW302.50 g/mol
LogP5.34
Rot. Bonds1

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

(8S,9R,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-ol (PubChem CID 154361671) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (8S,9R,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-ol.

Molecular Properties

Compound Name(8S,9R,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-ol
PubChem CID154361671
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name(8S,9R,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-ol
SMILESC=C[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@@]3(O)CC[C@]12C
InChIInChI=1S/C21H34O/c1-4-15-8-10-17-18-11-9-16-7-5-6-12-20(16,3)21(18,22)14-13-19(15,17)2/h4,15-18,22H,1,5-14H2,2-3H3/t15-,16?,17-,18-,19+,20-,21+/m0/s1
InChIKeyCRKJQAVFDRSGQW-HFPMIOGFSA-N
XLogP5.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-ol with MolForge

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Related Compounds

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(1S,2S,4S,6R,7S,8R,9S,12R,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-12-ol
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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-ol?
The IUPAC name of (8S,9R,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-ol (CID 154361671) is (8S,9R,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-ol.
What is the SMILES notation for (8S,9R,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-ol?
The canonical SMILES for (8S,9R,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-ol is C=C[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@@]3(O)CC[C@]12C.
What is the InChIKey of (8S,9R,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-ol?
The InChIKey is CRKJQAVFDRSGQW-HFPMIOGFSA-N. The full InChI is InChI=1S/C21H34O/c1-4-15-8-10-17-18-11-9-16-7-5-6-12-20(16,3)21(18,22)14-13-19(15,17)2/h4,15-18,22H,1,5-14H2,2-3H3/t15-,16?,17-,18-,19+,20-,21+/m0/s1.
What are the key properties of (8S,9R,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-ol?
(8S,9R,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-ol has a molecular weight of 302.50 g/mol, XLogP of 5.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13R,14S,17R)-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-9-ol is sourced from PubChem (CID 154361671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).