(8R,9S,10R,13S,14S)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione

C27H30O3 — CID 57317572

About (8R,9S,10R,13S,14S)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione

(8R,9S,10R,13S,14S)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 57317572) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

• Compound Name: (8R,9S,10R,13S,14S)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 57317572
• Molecular Formula: C27H30O3
• Molecular Weight: 402.53 g/mol
• Exact Mass: 402.22
• IUPAC Name: (8R,9S,10R,13S,14S)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
• SMILES: COc1ccc(C=C2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1
• InChI: InChI=1S/C27H30O3/c1-26-12-10-20(28)16-19(26)6-9-22-23(26)11-13-27(2)24(22)15-18(25(27)29)14-17-4-7-21(30-3)8-5-17/h4-5,7-8,10,12,14,16,22-24H,6,9,11,13,15H2,1-3H3/t22-,23+,24+,26+,27+/m1/s1
• InChIKey: LHZKZUGWTGTNFF-XEGHRTBSSA-N
• XLogP: 5.57
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.53
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?

The IUPAC name of (8R,9S,10R,13S,14S)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 57317572) is (8R,9S,10R,13S,14S)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione.

What is the SMILES notation for (8R,9S,10R,13S,14S)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?

The canonical SMILES for (8R,9S,10R,13S,14S)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione is COc1ccc(C=C2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1.

What is the InChIKey of (8R,9S,10R,13S,14S)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?

The InChIKey is LHZKZUGWTGTNFF-XEGHRTBSSA-N. The full InChI is InChI=1S/C27H30O3/c1-26-12-10-20(28)16-19(26)6-9-22-23(26)11-13-27(2)24(22)15-18(25(27)29)14-17-4-7-21(30-3)8-5-17/h4-5,7-8,10,12,14,16,22-24H,6,9,11,13,15H2,1-3H3/t22-,23+,24+,26+,27+/m1/s1.

What are the key properties of (8R,9S,10R,13S,14S)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?

(8R,9S,10R,13S,14S)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 402.53 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R,13S,14S)-16-[(4-methoxyphenyl)methylidene]-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 57317572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).