2-[[3-[[(3S,10R,13R,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 hydroxide

C36H66NO9P — CID 67855508

About 2-[[3-[[(3S,10R,13R,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 hydroxide

2-[[3-[[(3S,10R,13R,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 hydroxide (PubChem CID 67855508) has the molecular formula C36H66NO9P and a molecular weight of 687.90 g/mol. Its IUPAC name is 2-[[3-[[(3S,10R,13R,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 hydroxide.

Molecular Properties

• Compound Name: 2-[[3-[[(3S,10R,13R,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 hydroxide
• PubChem CID: 67855508
• Molecular Formula: C36H66NO9P
• Molecular Weight: 687.90 g/mol
• Exact Mass: 687.45
• IUPAC Name: 2-[[3-[[(3S,10R,13R,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 hydroxide
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)C3CC[C@@]21C.[OH-]
• InChI: InChI=1S/C36H64NO8P.H2O/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;1H2/t26-,28?,29+,30?,31-,32?,33?,35+,36-;/m1./s1
• InChIKey: YXROZTPJHKGBPH-PGAQPJNDSA-N
• XLogP: 7.57
• TPSA: 141.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.90
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[(3S,10R,13R,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 hydroxide?

The IUPAC name of 2-[[3-[[(3S,10R,13R,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 hydroxide (CID 67855508) is 2-[[3-[[(3S,10R,13R,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 hydroxide.

What is the SMILES notation for 2-[[3-[[(3S,10R,13R,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 hydroxide?

The canonical SMILES for 2-[[3-[[(3S,10R,13R,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 hydroxide is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)C3CC[C@@]21C.[OH-].

What is the InChIKey of 2-[[3-[[(3S,10R,13R,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 hydroxide?

The InChIKey is YXROZTPJHKGBPH-PGAQPJNDSA-N. The full InChI is InChI=1S/C36H64NO8P.H2O/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;1H2/t26-,28?,29+,30?,31-,32?,33?,35+,36-;/m1./s1.

What are the key properties of 2-[[3-[[(3S,10R,13R,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 hydroxide?

2-[[3-[[(3S,10R,13R,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 hydroxide has a molecular weight of 687.90 g/mol, XLogP of 7.57, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[(3S,10R,13R,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 hydroxide is sourced from PubChem (CID 67855508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).