(16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C26H33NO3 — CID 175161983

IUPAC(16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
SMILESCC12CCC3c4ccccc4CCC3C1C(CCC(=O)N1CCCC1)/C(=C/O)C2=O
InChIInChI=1S/C26H33NO3/c1-26-13-12-19-18-7-3-2-6-17(18)8-9-20(19)24(26)21(22(16-28)25(26)30)10-11-23(29)27-14-4-5-15-27/h2-3,6-7,16,19-21,24,28H,4-5,8-15H2,1H3/b22-16-
InChIKeyPRPAYCKUALXAJA-JWGURIENSA-N
MW407.55 g/mol
LogP4.79
Rot. Bonds3

About (16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

(16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 175161983) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is (16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
PubChem CID175161983
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name(16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
SMILESCC12CCC3c4ccccc4CCC3C1C(CCC(=O)N1CCCC1)/C(=C/O)C2=O
InChIInChI=1S/C26H33NO3/c1-26-13-12-19-18-7-3-2-6-17(18)8-9-20(19)24(26)21(22(16-28)25(26)30)10-11-23(29)27-14-4-5-15-27/h2-3,6-7,16,19-21,24,28H,4-5,8-15H2,1H3/b22-16-
InChIKeyPRPAYCKUALXAJA-JWGURIENSA-N
XLogP4.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-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

(16Z)-15-[3-(1,3-dihydroisoindol-2-yl)-3-oxopropyl]-16-(hydroxymethylidene)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 175161042
3-[(16E)-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 130315985
3-[(13S,15S,16Z)-3-chloro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide
CID 156790125
3-[(13S,15S,16Z)-4-fluoro-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methoxy-2-pyridinyl)propanamide
CID 156790141
(1S,2Z,3aS,6E)-2-(hydroxymethylidene)-6-(4-iminobutylidene)-3a-methyl-1-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-oxopropyl]-4,5,5a,7,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-3-one
CID 154927477
(13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 154999207
(8R,9S,13S,14S,15S,16S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 165160466
2-(3-oxo-3-piperidin-1-ylpropyl)-3,4-dihydro-2H-naphthalen-1-one
CID 22104550
2-(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl)acetamide
CID 142945036
1-pyrrolidin-1-yl-3-(1,2,3,4-tetrahydroisoquinolin-4-yl)propan-1-one
CID 115105112
3-[(13S,15R)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)propanamide
CID 137355403
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethanone
CID 26394370

Frequently Asked Questions

What is the IUPAC name of (16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 175161983) is (16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is CC12CCC3c4ccccc4CCC3C1C(CCC(=O)N1CCCC1)/C(=C/O)C2=O.
What is the InChIKey of (16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is PRPAYCKUALXAJA-JWGURIENSA-N. The full InChI is InChI=1S/C26H33NO3/c1-26-13-12-19-18-7-3-2-6-17(18)8-9-20(19)24(26)21(22(16-28)25(26)30)10-11-23(29)27-14-4-5-15-27/h2-3,6-7,16,19-21,24,28H,4-5,8-15H2,1H3/b22-16-.
What are the key properties of (16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?
(16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 407.55 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (16Z)-16-(hydroxymethylidene)-13-methyl-15-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 175161983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).