[(2S)-2-[4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate

C40H74N3O9P — CID 170202561

About [(2S)-2-[4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2-[4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 170202561) has the molecular formula C40H74N3O9P and a molecular weight of 772.02 g/mol. Its IUPAC name is [(2S)-2-[4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S)-2-[4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 170202561
• Molecular Formula: C40H74N3O9P
• Molecular Weight: 772.02 g/mol
• Exact Mass: 771.52
• IUPAC Name: [(2S)-2-[4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: COCC(CO)CCCCNC(=O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC(C)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C40H74N3O9P/c1-28(33-14-15-34-32-13-12-30-24-31(45)17-19-39(30,2)35(32)18-20-40(33,34)3)11-16-37(46)42-36(27-52-53(48,49)51-23-22-43(4,5)6)38(47)41-21-9-8-10-29(25-44)26-50-7/h28-36,44-45H,8-27H2,1-7H3,(H2-,41,42,46,47,48,49)/t28?,29?,30?,31-,32?,33?,34?,35?,36+,39+,40-/m1/s1
• InChIKey: UVVOCGSEIXYTRE-FTZXAHOXSA-N
• XLogP: 4.66
• TPSA: 166.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	772.02
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S)-2-[4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 170202561) is [(2S)-2-[4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S)-2-[4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S)-2-[4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate is COCC(CO)CCCCNC(=O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC(C)C1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C.

What is the InChIKey of [(2S)-2-[4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is UVVOCGSEIXYTRE-FTZXAHOXSA-N. The full InChI is InChI=1S/C40H74N3O9P/c1-28(33-14-15-34-32-13-12-30-24-31(45)17-19-39(30,2)35(32)18-20-40(33,34)3)11-16-37(46)42-36(27-52-53(48,49)51-23-22-43(4,5)6)38(47)41-21-9-8-10-29(25-44)26-50-7/h28-36,44-45H,8-27H2,1-7H3,(H2-,41,42,46,47,48,49)/t28?,29?,30?,31-,32?,33?,34?,35?,36+,39+,40-/m1/s1.

What are the key properties of [(2S)-2-[4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S)-2-[4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 772.02 g/mol, XLogP of 4.66, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-[[5-(hydroxymethyl)-6-methoxyhexyl]amino]-3-oxopropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 170202561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).