2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C36H65NO7P+ — CID 57199155

About 2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 57199155) has the molecular formula C36H65NO7P+ and a molecular weight of 654.89 g/mol. Its IUPAC name is 2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 57199155
• Molecular Formula: C36H65NO7P+
• Molecular Weight: 654.89 g/mol
• Exact Mass: 654.45
• IUPAC Name: 2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CCC4CC(OC(=O)OCCCOP(=O)(O)OCC[N+](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C36H64NO7P/c1-26(2)11-9-12-27(3)31-15-16-32-30-14-13-28-25-29(17-19-35(28,4)33(30)18-20-36(31,32)5)44-34(38)41-22-10-23-42-45(39,40)43-24-21-37(6,7)8/h17,26-28,30-33H,9-16,18-25H2,1-8H3/p+1/t27-,28?,30?,31-,32?,33?,35+,36-/m1/s1
• InChIKey: QZVNDNSIRKSQIP-AOGJFMOISA-O
• XLogP: 8.98
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.89
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 57199155) is 2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CCC4CC(OC(=O)OCCCOP(=O)(O)OCC[N+](C)(C)C)=CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is QZVNDNSIRKSQIP-AOGJFMOISA-O. The full InChI is InChI=1S/C36H64NO7P/c1-26(2)11-9-12-27(3)31-15-16-32-30-14-13-28-25-29(17-19-35(28,4)33(30)18-20-36(31,32)5)44-34(38)41-22-10-23-42-45(39,40)43-24-21-37(6,7)8/h17,26-28,30-33H,9-16,18-25H2,1-8H3/p+1/t27-,28?,30?,31-,32?,33?,35+,36-/m1/s1.

What are the key properties of 2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 654.89 g/mol, XLogP of 8.98, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 57199155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).