(8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C29H34O2 — CID 29092626

About (8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 29092626) has the molecular formula C29H34O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is (8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 29092626
• Molecular Formula: C29H34O2
• Molecular Weight: 414.59 g/mol
• Exact Mass: 414.26
• IUPAC Name: (8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-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(C(C)C)cc3)C[C@@H]12
• InChI: InChI=1S/C29H34O2/c1-18(2)20-7-5-19(6-8-20)15-22-17-27-26-11-9-21-16-23(31-4)10-12-24(21)25(26)13-14-29(27,3)28(22)30/h5-8,10,12,15-16,18,25-27H,9,11,13-14,17H2,1-4H3/b22-15+/t25-,26-,27+,29+/m1/s1
• InChIKey: LYWNEJOPIMJYIT-IMABZSNASA-N
• XLogP: 6.94
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.59
LogP ≤ 5	6.94
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 (8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 29092626) is (8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-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(C(C)C)cc3)C[C@@H]12.

What is the InChIKey of (8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is LYWNEJOPIMJYIT-IMABZSNASA-N. The full InChI is InChI=1S/C29H34O2/c1-18(2)20-7-5-19(6-8-20)15-22-17-27-26-11-9-21-16-23(31-4)10-12-24(21)25(26)13-14-29(27,3)28(22)30/h5-8,10,12,15-16,18,25-27H,9,11,13-14,17H2,1-4H3/b22-15+/t25-,26-,27+,29+/m1/s1.

What are the key properties of (8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

(8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 414.59 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,16E)-3-methoxy-13-methyl-16-[(4-propan-2-ylphenyl)methylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 29092626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).