1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole

C28H37N2O2P — CID 58266251

About 1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole

1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole (PubChem CID 58266251) has the molecular formula C28H37N2O2P and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole.

Molecular Properties

• Compound Name: 1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
• PubChem CID: 58266251
• Molecular Formula: C28H37N2O2P
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.26
• IUPAC Name: 1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole
• SMILES: C[C@]12CC[C@H](OP(C)(C)=O)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12
• InChI: InChI=1S/C28H37N2O2P/c1-27-15-13-20(32-33(3,4)31)17-19(27)9-10-21-22-11-12-26(28(22,2)16-14-23(21)27)30-18-29-24-7-5-6-8-25(24)30/h5-9,12,18,20-23H,10-11,13-17H2,1-4H3/t20-,21?,22?,23?,27-,28-/m0/s1
• InChIKey: XKZFVNLSSHCULI-JFIFQLOXSA-N
• XLogP: 7.37
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?

The IUPAC name of 1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole (CID 58266251) is 1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole.

What is the SMILES notation for 1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?

The canonical SMILES for 1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole is C[C@]12CC[C@H](OP(C)(C)=O)CC1=CCC1C2CC[C@]2(C)C(n3cnc4ccccc43)=CCC12.

What is the InChIKey of 1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?

The InChIKey is XKZFVNLSSHCULI-JFIFQLOXSA-N. The full InChI is InChI=1S/C28H37N2O2P/c1-27-15-13-20(32-33(3,4)31)17-19(27)9-10-21-22-11-12-26(28(22,2)16-14-23(21)27)30-18-29-24-7-5-6-8-25(24)30/h5-9,12,18,20-23H,10-11,13-17H2,1-4H3/t20-,21?,22?,23?,27-,28-/m0/s1.

What are the key properties of 1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole?

1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole has a molecular weight of 464.59 g/mol, XLogP of 7.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,10R,13S)-3-dimethylphosphoryloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]benzimidazole is sourced from PubChem (CID 58266251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).