17-(3-diethoxyphosphanylpropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethane

C28H51O3P — CID 142068968

About 17-(3-diethoxyphosphanylpropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethane

17-(3-diethoxyphosphanylpropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethane (PubChem CID 142068968) has the molecular formula C28H51O3P and a molecular weight of 466.69 g/mol. Its IUPAC name is 17-(3-diethoxyphosphanylpropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethane.

Molecular Properties

• Compound Name: 17-(3-diethoxyphosphanylpropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethane
• PubChem CID: 142068968
• Molecular Formula: C28H51O3P
• Molecular Weight: 466.69 g/mol
• Exact Mass: 466.36
• IUPAC Name: 17-(3-diethoxyphosphanylpropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethane
• SMILES: CC.CCOP(CCCC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C)OCC
• InChI: InChI=1S/C26H45O3P.C2H6/c1-5-28-30(29-6-2)17-7-8-19-10-12-23-22-11-9-20-18-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3;1-2/h19-20,22-24H,5-18H2,1-4H3;1-2H3
• InChIKey: BYMAYXAKZJTXJY-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.69
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(3-diethoxyphosphanylpropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethane?

The IUPAC name of 17-(3-diethoxyphosphanylpropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethane (CID 142068968) is 17-(3-diethoxyphosphanylpropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethane.

What is the SMILES notation for 17-(3-diethoxyphosphanylpropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethane?

The canonical SMILES for 17-(3-diethoxyphosphanylpropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethane is CC.CCOP(CCCC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C)OCC.

What is the InChIKey of 17-(3-diethoxyphosphanylpropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethane?

The InChIKey is BYMAYXAKZJTXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45O3P.C2H6/c1-5-28-30(29-6-2)17-7-8-19-10-12-23-22-11-9-20-18-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3;1-2/h19-20,22-24H,5-18H2,1-4H3;1-2H3.

What are the key properties of 17-(3-diethoxyphosphanylpropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethane?

17-(3-diethoxyphosphanylpropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethane has a molecular weight of 466.69 g/mol, XLogP of 8.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3-diethoxyphosphanylpropyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;ethane is sourced from PubChem (CID 142068968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).