(8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

C25H29NO2 — CID 70686080

IUPAC(8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C(O)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/c3ccccn3)CC[C@@H]12
InChIInChI=1S/C25H29NO2/c1-24-12-10-20-18(7-9-21-23(28)22(27)11-13-25(20,21)2)19(24)8-6-16(24)15-17-5-3-4-14-26-17/h3-5,7,9,14-15,18-20,28H,6,8,10-13H2,1-2H3/b16-15+/t18-,19-,20-,24+,25+/m0/s1
InChIKeyYIACJDFVDKYMFS-ZSUFKLGASA-N
MW375.51 g/mol
LogP5.66
Rot. Bonds1

About (8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70686080) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70686080
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name(8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C(O)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/c3ccccn3)CC[C@@H]12
InChIInChI=1S/C25H29NO2/c1-24-12-10-20-18(7-9-21-23(28)22(27)11-13-25(20,21)2)19(24)8-6-16(24)15-17-5-3-4-14-26-17/h3-5,7,9,14-15,18-20,28H,6,8,10-13H2,1-2H3/b16-15+/t18-,19-,20-,24+,25+/m0/s1
InChIKeyYIACJDFVDKYMFS-ZSUFKLGASA-N
XLogP5.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70686080) is (8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C(O)=C1C=C[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/c3ccccn3)CC[C@@H]12.
What is the InChIKey of (8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is YIACJDFVDKYMFS-ZSUFKLGASA-N. The full InChI is InChI=1S/C25H29NO2/c1-24-12-10-20-18(7-9-21-23(28)22(27)11-13-25(20,21)2)19(24)8-6-16(24)15-17-5-3-4-14-26-17/h3-5,7,9,14-15,18-20,28H,6,8,10-13H2,1-2H3/b16-15+/t18-,19-,20-,24+,25+/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 375.51 g/mol, XLogP of 5.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17E)-4-hydroxy-10,13-dimethyl-17-(pyridin-2-ylmethylidene)-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70686080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).