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

C36H65NO8P+ — CID 67855507

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

2-[[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 67855507) has the molecular formula C36H65NO8P+ and a molecular weight of 670.89 g/mol. Its IUPAC name is 2-[[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 67855507
• Molecular Formula: C36H65NO8P+
• Molecular Weight: 670.89 g/mol
• Exact Mass: 670.44
• IUPAC Name: 2-[[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C36H64NO8P/c1-25(2)10-9-11-26(3)31-14-15-32-30-13-12-27-22-29(16-18-35(27,4)33(30)17-19-36(31,32)5)45-34(39)42-23-28(38)24-44-46(40,41)43-21-20-37(6,7)8/h12,25-26,28-33,38H,9-11,13-24H2,1-8H3/p+1/t26-,28?,29?,30+,31-,32+,33+,35+,36-/m1/s1
• InChIKey: BJORODLNXQQJCN-QQYZPZDBSA-O
• XLogP: 7.75
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.89
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 67855507) is 2-[[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is BJORODLNXQQJCN-QQYZPZDBSA-O. The full InChI is InChI=1S/C36H64NO8P/c1-25(2)10-9-11-26(3)31-14-15-32-30-13-12-27-22-29(16-18-35(27,4)33(30)17-19-36(31,32)5)45-34(39)42-23-28(38)24-44-46(40,41)43-21-20-37(6,7)8/h12,25-26,28-33,38H,9-11,13-24H2,1-8H3/p+1/t26-,28?,29?,30+,31-,32+,33+,35+,36-/m1/s1.

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

2-[[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 670.89 g/mol, XLogP of 7.75, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 67855507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).