[17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C31H41NO4 — CID 6111163

About [17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-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 6111163) has the molecular formula C31H41NO4 and a molecular weight of 491.67 g/mol. Its IUPAC name is [17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-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: [17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-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: 6111163
• Molecular Formula: C31H41NO4
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.30
• IUPAC Name: [17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: COc1ccc(N/C=C/C(=O)C2CCC3C4CC=C5CC(OC(C)=O)CCC5(C)C4CCC23C)cc1
• InChI: InChI=1S/C31H41NO4/c1-20(33)36-24-13-16-30(2)21(19-24)5-10-25-26-11-12-28(31(26,3)17-14-27(25)30)29(34)15-18-32-22-6-8-23(35-4)9-7-22/h5-9,15,18,24-28,32H,10-14,16-17,19H2,1-4H3/b18-15+
• InChIKey: FSSOAAYBEBLGEK-OBGWFSINSA-N
• XLogP: 6.70
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-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 [17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 6111163) is [17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-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 [17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-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 [17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is COc1ccc(N/C=C/C(=O)C2CCC3C4CC=C5CC(OC(C)=O)CCC5(C)C4CCC23C)cc1.

What is the InChIKey of [17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-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 FSSOAAYBEBLGEK-OBGWFSINSA-N. The full InChI is InChI=1S/C31H41NO4/c1-20(33)36-24-13-16-30(2)21(19-24)5-10-25-26-11-12-28(31(26,3)17-14-27(25)30)29(34)15-18-32-22-6-8-23(35-4)9-7-22/h5-9,15,18,24-28,32H,10-14,16-17,19H2,1-4H3/b18-15+.

What are the key properties of [17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

[17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-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 491.67 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [17-[(E)-3-(4-methoxyanilino)prop-2-enoyl]-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 6111163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).