(8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

C26H31O5P — CID 143531191

About (8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione

(8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 143531191) has the molecular formula C26H31O5P and a molecular weight of 454.50 g/mol. Its IUPAC name is (8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

• Compound Name: (8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 143531191
• Molecular Formula: C26H31O5P
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.19
• IUPAC Name: (8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
• SMILES: COP(=O)(OC)c1ccc([C@H]2C[C@]3(C)C(=O)CCC3[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
• InChI: InChI=1S/C26H31O5P/c1-26-15-22(16-4-8-19(9-5-16)32(29,30-2)31-3)25-20-11-7-18(27)14-17(20)6-10-21(25)23(26)12-13-24(26)28/h4-5,8-9,14,21-23H,6-7,10-13,15H2,1-3H3/t21-,22+,23?,26-/m0/s1
• InChIKey: LBBXLZZSGADLSI-VHNCWIJGSA-N
• XLogP: 5.27
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?

The IUPAC name of (8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 143531191) is (8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione.

What is the SMILES notation for (8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?

The canonical SMILES for (8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is COP(=O)(OC)c1ccc([C@H]2C[C@]3(C)C(=O)CCC3[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.

What is the InChIKey of (8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?

The InChIKey is LBBXLZZSGADLSI-VHNCWIJGSA-N. The full InChI is InChI=1S/C26H31O5P/c1-26-15-22(16-4-8-19(9-5-16)32(29,30-2)31-3)25-20-11-7-18(27)14-17(20)6-10-21(25)23(26)12-13-24(26)28/h4-5,8-9,14,21-23H,6-7,10-13,15H2,1-3H3/t21-,22+,23?,26-/m0/s1.

What are the key properties of (8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione?

(8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 454.50 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S)-11-(4-dimethoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 143531191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).