phosphonooxymethyl 4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

C26H45O8P — CID 134253548

About phosphonooxymethyl 4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

phosphonooxymethyl 4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (PubChem CID 134253548) has the molecular formula C26H45O8P and a molecular weight of 516.61 g/mol. Its IUPAC name is phosphonooxymethyl 4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.

Molecular Properties

• Compound Name: phosphonooxymethyl 4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
• PubChem CID: 134253548
• Molecular Formula: C26H45O8P
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.29
• IUPAC Name: phosphonooxymethyl 4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
• SMILES: COC1CCC2(C)C(C1)CC(O)C1C2CCC2(C)C(C(C)CCC(=O)OCOP(=O)(O)O)CCC12
• InChI: InChI=1S/C26H45O8P/c1-16(5-8-23(28)33-15-34-35(29,30)31)19-6-7-20-24-21(10-12-26(19,20)3)25(2)11-9-18(32-4)13-17(25)14-22(24)27/h16-22,24,27H,5-15H2,1-4H3,(H2,29,30,31)
• InChIKey: XUKORPYXIDUZMQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 122.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phosphonooxymethyl 4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?

The IUPAC name of phosphonooxymethyl 4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (CID 134253548) is phosphonooxymethyl 4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.

What is the SMILES notation for phosphonooxymethyl 4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?

The canonical SMILES for phosphonooxymethyl 4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is COC1CCC2(C)C(C1)CC(O)C1C2CCC2(C)C(C(C)CCC(=O)OCOP(=O)(O)O)CCC12.

What is the InChIKey of phosphonooxymethyl 4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?

The InChIKey is XUKORPYXIDUZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45O8P/c1-16(5-8-23(28)33-15-34-35(29,30)31)19-6-7-20-24-21(10-12-26(19,20)3)25(2)11-9-18(32-4)13-17(25)14-22(24)27/h16-22,24,27H,5-15H2,1-4H3,(H2,29,30,31).

What are the key properties of phosphonooxymethyl 4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?

phosphonooxymethyl 4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate has a molecular weight of 516.61 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phosphonooxymethyl 4-(7-hydroxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is sourced from PubChem (CID 134253548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).