(8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C26H34O2 — CID 22792380

IUPAC(8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C=C=C1CCCCC1
InChIInChI=1S/C26H34O2/c1-25-14-12-22-21-10-8-20(27)17-19(21)7-9-23(22)24(25)13-16-26(25,28)15-11-18-5-3-2-4-6-18/h15,17,23-24,28H,2-10,12-14,16H2,1H3/t23-,24+,25+,26+/m1/s1
InChIKeyWRYRWVGPYCRLRY-RSYZFUPGSA-N
MW378.56 g/mol
LogP5.97
Rot. Bonds1

About (8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22792380) has the molecular formula C26H34O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is (8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID22792380
Molecular FormulaC26H34O2
Molecular Weight378.56 g/mol
Exact Mass378.26
IUPAC Name(8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C=C=C1CCCCC1
InChIInChI=1S/C26H34O2/c1-25-14-12-22-21-10-8-20(27)17-19(21)7-9-23(22)24(25)13-16-26(25,28)15-11-18-5-3-2-4-6-18/h15,17,23-24,28H,2-10,12-14,16H2,1H3/t23-,24+,25+,26+/m1/s1
InChIKeyWRYRWVGPYCRLRY-RSYZFUPGSA-N
XLogP5.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 22792380) is (8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)C=C=C1CCCCC1.
What is the InChIKey of (8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WRYRWVGPYCRLRY-RSYZFUPGSA-N. The full InChI is InChI=1S/C26H34O2/c1-25-14-12-22-21-10-8-20(27)17-19(21)7-9-23(22)24(25)13-16-26(25,28)15-11-18-5-3-2-4-6-18/h15,17,23-24,28H,2-10,12-14,16H2,1H3/t23-,24+,25+,26+/m1/s1.
What are the key properties of (8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 378.56 g/mol, XLogP of 5.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17R)-17-(2-cyclohexylideneethenyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22792380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).