(8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C28H32O3 — CID 177452506

About (8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 177452506) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is (8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 177452506
• Molecular Formula: C28H32O3
• Molecular Weight: 416.56 g/mol
• Exact Mass: 416.24
• IUPAC Name: (8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: COc1ccc(/C=C/c2c(OC)ccc3c2CC[C@@H]2[C@@H]3CC[C@@]3(C)C(=O)CC[C@@H]23)cc1
• InChI: InChI=1S/C28H32O3/c1-28-17-16-22-20-12-14-26(31-3)24(9-6-18-4-7-19(30-2)8-5-18)21(20)10-11-23(22)25(28)13-15-27(28)29/h4-9,12,14,22-23,25H,10-11,13,15-17H2,1-3H3/b9-6+/t22-,23-,25+,28-/m1/s1
• InChIKey: VNKGRZSHCLAWIT-ZKQVFTJJSA-N
• XLogP: 6.30
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.56
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 177452506) is (8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is COc1ccc(/C=C/c2c(OC)ccc3c2CC[C@@H]2[C@@H]3CC[C@@]3(C)C(=O)CC[C@@H]23)cc1.

What is the InChIKey of (8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is VNKGRZSHCLAWIT-ZKQVFTJJSA-N. The full InChI is InChI=1S/C28H32O3/c1-28-17-16-22-20-12-14-26(31-3)24(9-6-18-4-7-19(30-2)8-5-18)21(20)10-11-23(22)25(28)13-15-27(28)29/h4-9,12,14,22-23,25H,10-11,13,15-17H2,1-3H3/b9-6+/t22-,23-,25+,28-/m1/s1.

What are the key properties of (8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 416.56 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13R,14S)-3-methoxy-4-[(E)-2-(4-methoxyphenyl)ethenyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 177452506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).