(8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C26H27ClO2 — CID 51853397

About (8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

(8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 51853397) has the molecular formula C26H27ClO2 and a molecular weight of 406.95 g/mol. Its IUPAC name is (8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 51853397
• Molecular Formula: C26H27ClO2
• Molecular Weight: 406.95 g/mol
• Exact Mass: 406.17
• IUPAC Name: (8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• SMILES: COc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(Cl)cc3)C[C@@H]12
• InChI: InChI=1S/C26H27ClO2/c1-26-12-11-22-21-10-8-20(29-2)14-17(21)5-9-23(22)24(26)15-18(25(26)28)13-16-3-6-19(27)7-4-16/h3-4,6-8,10,13-14,22-24H,5,9,11-12,15H2,1-2H3/b18-13+/t22-,23-,24-,26-/m0/s1
• InChIKey: HEISBLGPHCGBTI-IHUJNQPGSA-N
• XLogP: 6.47
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.95
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 51853397) is (8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is COc1ccc2c(c1)CC[C@H]1[C@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(Cl)cc3)C[C@@H]12.

What is the InChIKey of (8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is HEISBLGPHCGBTI-IHUJNQPGSA-N. The full InChI is InChI=1S/C26H27ClO2/c1-26-12-11-22-21-10-8-20(29-2)14-17(21)5-9-23(22)24(26)15-18(25(26)28)13-16-3-6-19(27)7-4-16/h3-4,6-8,10,13-14,22-24H,5,9,11-12,15H2,1-2H3/b18-13+/t22-,23-,24-,26-/m0/s1.

What are the key properties of (8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

(8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 406.95 g/mol, XLogP of 6.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,13S,14S,16E)-16-[(4-chlorophenyl)methylidene]-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 51853397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).