[(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] didodecyl phosphate

C53H85N2O9P — CID 52941971

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] didodecyl 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] didodecyl phosphate (PubChem CID 52941971) has the molecular formula C53H85N2O9P and a molecular weight of 925.24 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] didodecyl 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] didodecyl phosphate
• PubChem CID: 52941971
• Molecular Formula: C53H85N2O9P
• Molecular Weight: 925.24 g/mol
• Exact Mass: 924.60
• 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] didodecyl phosphate
• SMILES: CCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCCC(=O)Nc3ccc(OC)c(C(N)=O)c3O)CC[C@@H]12
• InChI: InChI=1S/C53H85N2O9P/c1-5-7-9-11-13-15-17-19-21-23-36-62-65(59,63-37-24-22-20-18-16-14-12-10-8-6-2)64-41-26-28-42-40(39-41)25-27-44-43(42)33-35-53(3)45(44)29-32-48(53)61-38-34-49(56)55-46-30-31-47(60-4)50(51(46)57)52(54)58/h26,28,30-31,39,43-45,48,57H,5-25,27,29,32-38H2,1-4H3,(H2,54,58)(H,55,56)/t43-,44-,45+,48+,53+/m1/s1
• InChIKey: KSOXUUAUVZFRDL-YFNFAQAWSA-N
• XLogP: 14.13
• TPSA: 155.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.24
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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] didodecyl 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] didodecyl phosphate (CID 52941971) 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] didodecyl 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] didodecyl 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] didodecyl phosphate is CCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OCCC(=O)Nc3ccc(OC)c(C(N)=O)c3O)CC[C@@H]12.

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] didodecyl phosphate?

The InChIKey is KSOXUUAUVZFRDL-YFNFAQAWSA-N. The full InChI is InChI=1S/C53H85N2O9P/c1-5-7-9-11-13-15-17-19-21-23-36-62-65(59,63-37-24-22-20-18-16-14-12-10-8-6-2)64-41-26-28-42-40(39-41)25-27-44-43(42)33-35-53(3)45(44)29-32-48(53)61-38-34-49(56)55-46-30-31-47(60-4)50(51(46)57)52(54)58/h26,28,30-31,39,43-45,48,57H,5-25,27,29,32-38H2,1-4H3,(H2,54,58)(H,55,56)/t43-,44-,45+,48+,53+/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] didodecyl 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] didodecyl phosphate has a molecular weight of 925.24 g/mol, XLogP of 14.13, 33 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] didodecyl phosphate is sourced from PubChem (CID 52941971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).