17-(3-diethoxyphosphorylpropanoyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C26H41O6P — CID 4554572

About 17-(3-diethoxyphosphorylpropanoyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

17-(3-diethoxyphosphorylpropanoyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 4554572) has the molecular formula C26H41O6P and a molecular weight of 480.58 g/mol. Its IUPAC name is 17-(3-diethoxyphosphorylpropanoyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 17-(3-diethoxyphosphorylpropanoyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• PubChem CID: 4554572
• Molecular Formula: C26H41O6P
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.26
• IUPAC Name: 17-(3-diethoxyphosphorylpropanoyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• SMILES: CCOP(=O)(CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)OCC
• InChI: InChI=1S/C26H41O6P/c1-5-31-33(30,32-6-2)16-12-23(28)26(29)15-11-22-20-8-7-18-17-19(27)9-13-24(18,3)21(20)10-14-25(22,26)4/h17,20-22,29H,5-16H2,1-4H3
• InChIKey: OWUUODNSAQJSJN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(3-diethoxyphosphorylpropanoyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The IUPAC name of 17-(3-diethoxyphosphorylpropanoyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 4554572) is 17-(3-diethoxyphosphorylpropanoyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 17-(3-diethoxyphosphorylpropanoyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The canonical SMILES for 17-(3-diethoxyphosphorylpropanoyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is CCOP(=O)(CCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)OCC.

What is the InChIKey of 17-(3-diethoxyphosphorylpropanoyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

The InChIKey is OWUUODNSAQJSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41O6P/c1-5-31-33(30,32-6-2)16-12-23(28)26(29)15-11-22-20-8-7-18-17-19(27)9-13-24(18,3)21(20)10-14-25(22,26)4/h17,20-22,29H,5-16H2,1-4H3.

What are the key properties of 17-(3-diethoxyphosphorylpropanoyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?

17-(3-diethoxyphosphorylpropanoyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 480.58 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-diethoxyphosphorylpropanoyl)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 4554572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).