diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate

C23H35O6P — CID 24749285

About diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate

diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate (PubChem CID 24749285) has the molecular formula C23H35O6P and a molecular weight of 438.50 g/mol. Its IUPAC name is diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate.

Molecular Properties

• Compound Name: diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate
• PubChem CID: 24749285
• Molecular Formula: C23H35O6P
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.22
• IUPAC Name: diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate
• SMILES: CCOP(=O)(OCC)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H35O6P/c1-5-27-30(25,28-6-2)29-22-10-9-19-17-8-7-15-13-20(24)21(26-4)14-18(15)16(17)11-12-23(19,22)3/h13-14,16-17,19,22,24H,5-12H2,1-4H3/t16-,17+,19-,22-,23-/m0/s1
• InChIKey: FZVDUMLLFNWHEX-JIAAILLZSA-N
• XLogP: 5.82
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.50
LogP ≤ 5	5.82
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 diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate?

The IUPAC name of diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate (CID 24749285) is diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate.

What is the SMILES notation for diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate?

The canonical SMILES for diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate is CCOP(=O)(OCC)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@H]3CC[C@]12C.

What is the InChIKey of diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate?

The InChIKey is FZVDUMLLFNWHEX-JIAAILLZSA-N. The full InChI is InChI=1S/C23H35O6P/c1-5-27-30(25,28-6-2)29-22-10-9-19-17-8-7-15-13-20(24)21(26-4)14-18(15)16(17)11-12-23(19,22)3/h13-14,16-17,19,22,24H,5-12H2,1-4H3/t16-,17+,19-,22-,23-/m0/s1.

What are the key properties of diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate?

diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate has a molecular weight of 438.50 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] phosphate is sourced from PubChem (CID 24749285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).