[(13R,17R)-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] didodecan-2-yl phosphate

C53H85N2O9P — CID 89244475

About [(13R,17R)-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] didodecan-2-yl phosphate

[(13R,17R)-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] didodecan-2-yl phosphate (PubChem CID 89244475) has the molecular formula C53H85N2O9P and a molecular weight of 925.24 g/mol. Its IUPAC name is [(13R,17R)-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] didodecan-2-yl phosphate.

Molecular Properties

• Compound Name: [(13R,17R)-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] didodecan-2-yl phosphate
• PubChem CID: 89244475
• Molecular Formula: C53H85N2O9P
• Molecular Weight: 925.24 g/mol
• Exact Mass: 924.60
• IUPAC Name: [(13R,17R)-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] didodecan-2-yl phosphate
• SMILES: CCCCCCCCCCC(C)OP(=O)(Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C1CC[C@H]2OCCC(=O)Nc1ccc(OC)c(C(N)=O)c1O)OC(C)CCCCCCCCCC
• InChI: InChI=1S/C53H85N2O9P/c1-7-9-11-13-15-17-19-21-23-38(3)62-65(59,63-39(4)24-22-20-18-16-14-12-10-8-2)64-41-26-28-42-40(37-41)25-27-44-43(42)33-35-53(5)45(44)29-32-48(53)61-36-34-49(56)55-46-30-31-47(60-6)50(51(46)57)52(54)58/h26,28,30-31,37-39,43-45,48,57H,7-25,27,29,32-36H2,1-6H3,(H2,54,58)(H,55,56)/t38?,39?,43?,44?,45?,48-,53-,65?/m1/s1
• InChIKey: HZPGKTAOHYMQIL-QMXQHKCXSA-N
• XLogP: 14.13
• TPSA: 155.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• 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 [(13R,17R)-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] didodecan-2-yl phosphate?

The IUPAC name of [(13R,17R)-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] didodecan-2-yl phosphate (CID 89244475) is [(13R,17R)-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] didodecan-2-yl phosphate.

What is the SMILES notation for [(13R,17R)-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] didodecan-2-yl phosphate?

The canonical SMILES for [(13R,17R)-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] didodecan-2-yl phosphate is CCCCCCCCCCC(C)OP(=O)(Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C1CC[C@H]2OCCC(=O)Nc1ccc(OC)c(C(N)=O)c1O)OC(C)CCCCCCCCCC.

What is the InChIKey of [(13R,17R)-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] didodecan-2-yl phosphate?

The InChIKey is HZPGKTAOHYMQIL-QMXQHKCXSA-N. The full InChI is InChI=1S/C53H85N2O9P/c1-7-9-11-13-15-17-19-21-23-38(3)62-65(59,63-39(4)24-22-20-18-16-14-12-10-8-2)64-41-26-28-42-40(37-41)25-27-44-43(42)33-35-53(5)45(44)29-32-48(53)61-36-34-49(56)55-46-30-31-47(60-6)50(51(46)57)52(54)58/h26,28,30-31,37-39,43-45,48,57H,7-25,27,29,32-36H2,1-6H3,(H2,54,58)(H,55,56)/t38?,39?,43?,44?,45?,48-,53-,65?/m1/s1.

What are the key properties of [(13R,17R)-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] didodecan-2-yl phosphate?

[(13R,17R)-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] didodecan-2-yl phosphate has a molecular weight of 925.24 g/mol, XLogP of 14.13, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(13R,17R)-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] didodecan-2-yl phosphate is sourced from PubChem (CID 89244475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).