[(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C31H35ClN2O3 — CID 102202299

IUPAC[(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=C(\C#N)C(N)=O)/C(=C/c4ccc(Cl)cc4)C[C@@H]32)C1
InChIInChI=1S/C31H35ClN2O3/c1-18(35)37-23-10-12-30(2)21(16-23)6-9-24-26(30)11-13-31(3)27(24)15-20(28(31)25(17-33)29(34)36)14-19-4-7-22(32)8-5-19/h4-8,14,23-24,26-27H,9-13,15-16H2,1-3H3,(H2,34,36)/b20-14+,28-25+/t23-,24+,26-,27-,30-,31-/m0/s1
InChIKeyWBKFWDNJRRIZCW-OWTQYJMISA-N
MW519.09 g/mol
LogP6.53
Rot. Bonds3

About [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 102202299) has the molecular formula C31H35ClN2O3 and a molecular weight of 519.09 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID102202299
Molecular FormulaC31H35ClN2O3
Molecular Weight519.09 g/mol
Exact Mass518.23
IUPAC Name[(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=C(\C#N)C(N)=O)/C(=C/c4ccc(Cl)cc4)C[C@@H]32)C1
InChIInChI=1S/C31H35ClN2O3/c1-18(35)37-23-10-12-30(2)21(16-23)6-9-24-26(30)11-13-31(3)27(24)15-20(28(31)25(17-33)29(34)36)14-19-4-7-22(32)8-5-19/h4-8,14,23-24,26-27H,9-13,15-16H2,1-3H3,(H2,34,36)/b20-14+,28-25+/t23-,24+,26-,27-,30-,31-/m0/s1
InChIKeyWBKFWDNJRRIZCW-OWTQYJMISA-N
XLogP6.53
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 102202299) is [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=C(\C#N)C(N)=O)/C(=C/c4ccc(Cl)cc4)C[C@@H]32)C1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is WBKFWDNJRRIZCW-OWTQYJMISA-N. The full InChI is InChI=1S/C31H35ClN2O3/c1-18(35)37-23-10-12-30(2)21(16-23)6-9-24-26(30)11-13-31(3)27(24)15-20(28(31)25(17-33)29(34)36)14-19-4-7-22(32)8-5-19/h4-8,14,23-24,26-27H,9-13,15-16H2,1-3H3,(H2,34,36)/b20-14+,28-25+/t23-,24+,26-,27-,30-,31-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 519.09 g/mol, XLogP of 6.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(4-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 102202299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).