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

C25H39F4O6P — CID 134253441

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

phosphonooxymethyl 4-(3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (PubChem CID 134253441) has the molecular formula C25H39F4O6P and a molecular weight of 542.55 g/mol. Its IUPAC name is phosphonooxymethyl 4-(3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.

Molecular Properties

• Compound Name: phosphonooxymethyl 4-(3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
• PubChem CID: 134253441
• Molecular Formula: C25H39F4O6P
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.24
• IUPAC Name: phosphonooxymethyl 4-(3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
• SMILES: CC(CCC(=O)OCOP(=O)(O)O)C1CCC2C3C(CCC12C)C1(C)CCC(F)(F)CC1CC3(F)F
• InChI: InChI=1S/C25H39F4O6P/c1-15(4-7-20(30)34-14-35-36(31,32)33)17-5-6-18-21-19(8-9-23(17,18)3)22(2)10-11-24(26,27)12-16(22)13-25(21,28)29/h15-19,21H,4-14H2,1-3H3,(H2,31,32,33)
• InChIKey: WAKUBIXKHJWPPE-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of phosphonooxymethyl 4-(3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (CID 134253441) is phosphonooxymethyl 4-(3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.

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

The canonical SMILES for phosphonooxymethyl 4-(3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is CC(CCC(=O)OCOP(=O)(O)O)C1CCC2C3C(CCC12C)C1(C)CCC(F)(F)CC1CC3(F)F.

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

The InChIKey is WAKUBIXKHJWPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F4O6P/c1-15(4-7-20(30)34-14-35-36(31,32)33)17-5-6-18-21-19(8-9-23(17,18)3)22(2)10-11-24(26,27)12-16(22)13-25(21,28)29/h15-19,21H,4-14H2,1-3H3,(H2,31,32,33).

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

phosphonooxymethyl 4-(3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate has a molecular weight of 542.55 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for phosphonooxymethyl 4-(3,3,7,7-tetrafluoro-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is sourced from PubChem (CID 134253441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).