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

C36H35O5P — CID 59204333

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

(8S,11R,13S,14S)-11-(4-diphenoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 59204333) has the molecular formula C36H35O5P and a molecular weight of 578.65 g/mol. Its IUPAC name is (8S,11R,13S,14S)-11-(4-diphenoxyphosphorylphenyl)-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,14S)-11-(4-diphenoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
• PubChem CID: 59204333
• Molecular Formula: C36H35O5P
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.22
• IUPAC Name: (8S,11R,13S,14S)-11-(4-diphenoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
• SMILES: C[C@]12C[C@H](c3ccc(P(=O)(Oc4ccccc4)Oc4ccccc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O
• InChI: InChI=1S/C36H35O5P/c1-36-23-32(35-30-19-15-26(37)22-25(30)14-18-31(35)33(36)20-21-34(36)38)24-12-16-29(17-13-24)42(39,40-27-8-4-2-5-9-27)41-28-10-6-3-7-11-28/h2-13,16-17,22,31-33H,14-15,18-21,23H2,1H3/t31-,32+,33-,36-/m0/s1
• InChIKey: ODOJCCZNUPLQAB-KUXLGPMISA-N
• XLogP: 8.13
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	8.13
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,14S)-11-(4-diphenoxyphosphorylphenyl)-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,14S)-11-(4-diphenoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione (CID 59204333) is (8S,11R,13S,14S)-11-(4-diphenoxyphosphorylphenyl)-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,14S)-11-(4-diphenoxyphosphorylphenyl)-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,14S)-11-(4-diphenoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is C[C@]12C[C@H](c3ccc(P(=O)(Oc4ccccc4)Oc4ccccc4)cc3)C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CCC2=O.

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

The InChIKey is ODOJCCZNUPLQAB-KUXLGPMISA-N. The full InChI is InChI=1S/C36H35O5P/c1-36-23-32(35-30-19-15-26(37)22-25(30)14-18-31(35)33(36)20-21-34(36)38)24-12-16-29(17-13-24)42(39,40-27-8-4-2-5-9-27)41-28-10-6-3-7-11-28/h2-13,16-17,22,31-33H,14-15,18-21,23H2,1H3/t31-,32+,33-,36-/m0/s1.

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

(8S,11R,13S,14S)-11-(4-diphenoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 578.65 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S)-11-(4-diphenoxyphosphorylphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 59204333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).