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

C32H38N2O4 — CID 102202303

IUPAC[(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCOc1cccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)\C2=C(/C#N)C(N)=O)c1
InChIInChI=1S/C32H38N2O4/c1-19(35)38-24-10-12-31(2)22(17-24)8-9-25-27(31)11-13-32(3)28(25)16-21(29(32)26(18-33)30(34)36)14-20-6-5-7-23(15-20)37-4/h5-8,14-15,24-25,27-28H,9-13,16-17H2,1-4H3,(H2,34,36)/b21-14+,29-26+/t24-,25+,27-,28-,31-,32-/m0/s1
InChIKeyAYKCHXNWOJBVRQ-LBKPJFJVSA-N
MW514.67 g/mol
LogP5.89
Rot. Bonds4

About [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 102202303) has the molecular formula C32H38N2O4 and a molecular weight of 514.67 g/mol. Its IUPAC name is [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID102202303
Molecular FormulaC32H38N2O4
Molecular Weight514.67 g/mol
Exact Mass514.28
IUPAC Name[(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCOc1cccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)\C2=C(/C#N)C(N)=O)c1
InChIInChI=1S/C32H38N2O4/c1-19(35)38-24-10-12-31(2)22(17-24)8-9-25-27(31)11-13-32(3)28(25)16-21(29(32)26(18-33)30(34)36)14-20-6-5-7-23(15-20)37-4/h5-8,14-15,24-25,27-28H,9-13,16-17H2,1-4H3,(H2,34,36)/b21-14+,29-26+/t24-,25+,27-,28-,31-,32-/m0/s1
InChIKeyAYKCHXNWOJBVRQ-LBKPJFJVSA-N
XLogP5.89
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 102202303) is [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methylidene]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is COc1cccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)\C2=C(/C#N)C(N)=O)c1.
What is the InChIKey of [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(3-methoxyphenyl)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 AYKCHXNWOJBVRQ-LBKPJFJVSA-N. The full InChI is InChI=1S/C32H38N2O4/c1-19(35)38-24-10-12-31(2)22(17-24)8-9-25-27(31)11-13-32(3)28(25)16-21(29(32)26(18-33)30(34)36)14-20-6-5-7-23(15-20)37-4/h5-8,14-15,24-25,27-28H,9-13,16-17H2,1-4H3,(H2,34,36)/b21-14+,29-26+/t24-,25+,27-,28-,31-,32-/m0/s1.
What are the key properties of [(3S,8R,9S,10R,13S,14S,16E,17E)-17-(2-amino-1-cyano-2-oxoethylidene)-16-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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 514.67 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-[(3-methoxyphenyl)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 102202303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).