[(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C36H46N2O6 — CID 177431830

About [(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 177431830) has the molecular formula C36H46N2O6 and a molecular weight of 602.77 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 177431830
• Molecular Formula: C36H46N2O6
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.34
• IUPAC Name: [(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: COc1cc(/C=C/C(=C(/C#N)C(N)=O)C2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(OC)c1OC
• InChI: InChI=1S/C36H46N2O6/c1-21(39)44-24-13-15-35(2)23(19-24)8-10-26-29-12-11-28(36(29,3)16-14-30(26)35)25(27(20-37)34(38)40)9-7-22-17-31(41-4)33(43-6)32(18-22)42-5/h7-9,17-18,24,26,28-30H,10-16,19H2,1-6H3,(H2,38,40)/b9-7+,27-25+/t24-,26-,28?,29-,30-,35-,36+/m0/s1
• InChIKey: GWOAUBOOSKPBAM-FVPKNWLCSA-N
• XLogP: 6.54
• TPSA: 120.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 177431830) is [(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

What is the SMILES notation for [(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The canonical SMILES for [(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is COc1cc(/C=C/C(=C(/C#N)C(N)=O)C2CC[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc(OC)c1OC.

What is the InChIKey of [(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The InChIKey is GWOAUBOOSKPBAM-FVPKNWLCSA-N. The full InChI is InChI=1S/C36H46N2O6/c1-21(39)44-24-13-15-35(2)23(19-24)8-10-26-29-12-11-28(36(29,3)16-14-30(26)35)25(27(20-37)34(38)40)9-7-22-17-31(41-4)33(43-6)32(18-22)42-5/h7-9,17-18,24,26,28-30H,10-16,19H2,1-6H3,(H2,38,40)/b9-7+,27-25+/t24-,26-,28?,29-,30-,35-,36+/m0/s1.

What are the key properties of [(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 602.77 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13S,14S)-17-[(1E,3E)-5-amino-4-cyano-5-oxo-1-(3,4,5-trimethoxyphenyl)penta-1,3-dien-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 177431830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).