1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one

C26H35NO3 — CID 10179711

IUPAC1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CC/C2=C\COCCN1CCCC1=O
InChIInChI=1S/C26H35NO3/c1-26-12-10-22-21-8-6-20(28)17-18(21)4-7-23(22)24(26)9-5-19(26)11-15-30-16-14-27-13-2-3-25(27)29/h6,8,11,17,22-24,28H,2-5,7,9-10,12-16H2,1H3/b19-11+
InChIKeyFNYJEYXTFPXCPG-YBFXNURJSA-N
MW409.57 g/mol
LogP4.81
Rot. Bonds5

About 1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one

1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one (PubChem CID 10179711) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is 1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one
PubChem CID10179711
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Name1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CC/C2=C\COCCN1CCCC1=O
InChIInChI=1S/C26H35NO3/c1-26-12-10-22-21-8-6-20(28)17-18(21)4-7-23(22)24(26)9-5-19(26)11-15-30-16-14-27-13-2-3-25(27)29/h6,8,11,17,22-24,28H,2-5,7,9-10,12-16H2,1H3/b19-11+
InChIKeyFNYJEYXTFPXCPG-YBFXNURJSA-N
XLogP4.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(13S,17Z)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 59958317
(8S,9S,13S,14S,17E)-13-methyl-17-propylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 53325737
(17E)-17-(2-hydroxyethylidene)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 66959776
(8S,9S,13S,14S)-17-[2-[2-(dimethylamino)propan-2-yloxy]ethylidene]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 54405250
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187
(8S)-15-hydroxy-8-methyltetracyclo[9.8.0.02,8.012,17]nonadeca-12(17),13,15-trien-7-one
CID 58592182
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 22967916
(7R,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 10293362
(7R,13S,17E)-17-[2-[2-(dimethylamino)ethoxy]ethylidene]-7,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 11467286
(17E)-7,13-dimethyl-17-[2-[(1-methylpyrrolidin-2-yl)methoxy]ethylidene]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-ol
CID 23383247

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one (CID 10179711) is 1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one is CC12CCC3c4ccc(O)cc4CCC3C1CC/C2=C\COCCN1CCCC1=O.
What is the InChIKey of 1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one?
The InChIKey is FNYJEYXTFPXCPG-YBFXNURJSA-N. The full InChI is InChI=1S/C26H35NO3/c1-26-12-10-22-21-8-6-20(28)17-18(21)4-7-23(22)24(26)9-5-19(26)11-15-30-16-14-27-13-2-3-25(27)29/h6,8,11,17,22-24,28H,2-5,7,9-10,12-16H2,1H3/b19-11+.
What are the key properties of 1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one?
1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one has a molecular weight of 409.57 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E)-2-(3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene)ethoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 10179711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).