[(8R,9S,13S,14S,17S)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] bis(2-methylpropyl) phosphate

C37H53N2O9P — CID 52941600

About [(8R,9S,13S,14S,17S)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] bis(2-methylpropyl) phosphate

[(8R,9S,13S,14S,17S)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] bis(2-methylpropyl) phosphate (PubChem CID 52941600) has the molecular formula C37H53N2O9P and a molecular weight of 700.81 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17S)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] bis(2-methylpropyl) phosphate.

Molecular Properties

• Compound Name: [(8R,9S,13S,14S,17S)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] bis(2-methylpropyl) phosphate
• PubChem CID: 52941600
• Molecular Formula: C37H53N2O9P
• Molecular Weight: 700.81 g/mol
• Exact Mass: 700.35
• IUPAC Name: [(8R,9S,13S,14S,17S)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] bis(2-methylpropyl) phosphate
• SMILES: COc1ccc(NC(=O)CCO[C@H]2CC[C@H]3[C@@H]4CCc5cc(OP(=O)(OCC(C)C)OCC(C)C)ccc5[C@H]4CC[C@]23C)c(O)c1C(N)=O
• InChI: InChI=1S/C37H53N2O9P/c1-22(2)20-46-49(43,47-21-23(3)4)48-25-8-10-26-24(19-25)7-9-28-27(26)15-17-37(5)29(28)11-14-32(37)45-18-16-33(40)39-30-12-13-31(44-6)34(35(30)41)36(38)42/h8,10,12-13,19,22-23,27-29,32,41H,7,9,11,14-18,20-21H2,1-6H3,(H2,38,42)(H,39,40)/t27-,28-,29+,32+,37+/m1/s1
• InChIKey: MWODFWDSRGXIDB-LIQDFCTCSA-N
• XLogP: 7.60
• TPSA: 155.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.81
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17S)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] bis(2-methylpropyl) phosphate?

The IUPAC name of [(8R,9S,13S,14S,17S)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] bis(2-methylpropyl) phosphate (CID 52941600) is [(8R,9S,13S,14S,17S)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] bis(2-methylpropyl) phosphate.

What is the SMILES notation for [(8R,9S,13S,14S,17S)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] bis(2-methylpropyl) phosphate?

The canonical SMILES for [(8R,9S,13S,14S,17S)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] bis(2-methylpropyl) phosphate is COc1ccc(NC(=O)CCO[C@H]2CC[C@H]3[C@@H]4CCc5cc(OP(=O)(OCC(C)C)OCC(C)C)ccc5[C@H]4CC[C@]23C)c(O)c1C(N)=O.

What is the InChIKey of [(8R,9S,13S,14S,17S)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] bis(2-methylpropyl) phosphate?

The InChIKey is MWODFWDSRGXIDB-LIQDFCTCSA-N. The full InChI is InChI=1S/C37H53N2O9P/c1-22(2)20-46-49(43,47-21-23(3)4)48-25-8-10-26-24(19-25)7-9-28-27(26)15-17-37(5)29(28)11-14-32(37)45-18-16-33(40)39-30-12-13-31(44-6)34(35(30)41)36(38)42/h8,10,12-13,19,22-23,27-29,32,41H,7,9,11,14-18,20-21H2,1-6H3,(H2,38,42)(H,39,40)/t27-,28-,29+,32+,37+/m1/s1.

What are the key properties of [(8R,9S,13S,14S,17S)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] bis(2-methylpropyl) phosphate?

[(8R,9S,13S,14S,17S)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] bis(2-methylpropyl) phosphate has a molecular weight of 700.81 g/mol, XLogP of 7.60, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,13S,14S,17S)-17-[3-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-3-oxopropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] bis(2-methylpropyl) phosphate is sourced from PubChem (CID 52941600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).