2-[[2-[[(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide

C36H64NO7P — CID 67855609

About 2-[[2-[[(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide

2-[[2-[[(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide (PubChem CID 67855609) has the molecular formula C36H64NO7P and a molecular weight of 653.88 g/mol. Its IUPAC name is 2-[[2-[[(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide.

Molecular Properties

• Compound Name: 2-[[2-[[(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide
• PubChem CID: 67855609
• Molecular Formula: C36H64NO7P
• Molecular Weight: 653.88 g/mol
• Exact Mass: 653.44
• IUPAC Name: 2-[[2-[[(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide
• SMILES: CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)COP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.[OH-]
• InChI: InChI=1S/C36H62NO6P.H2O/c1-10-27(25(2)3)12-11-26(4)31-15-16-32-30-14-13-28-23-29(17-19-35(28,5)33(30)18-20-36(31,32)6)43-34(38)24-42-44(39,40)41-22-21-37(7,8)9;/h11-13,25-27,29-33H,10,14-24H2,1-9H3;1H2/b12-11+;/t26-,27-,29?,30+,31-,32+,33+,35+,36-;/m1./s1
• InChIKey: VDKABWOOVSLZEJ-LMLDZSPASA-N
• XLogP: 8.01
• TPSA: 112.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.88
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[2-[[(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide?

The IUPAC name of 2-[[2-[[(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide (CID 67855609) is 2-[[2-[[(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide.

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

The canonical SMILES for 2-[[2-[[(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide is CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)COP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.[OH-].

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

The InChIKey is VDKABWOOVSLZEJ-LMLDZSPASA-N. The full InChI is InChI=1S/C36H62NO6P.H2O/c1-10-27(25(2)3)12-11-26(4)31-15-16-32-30-14-13-28-23-29(17-19-35(28,5)33(30)18-20-36(31,32)6)43-34(38)24-42-44(39,40)41-22-21-37(7,8)9;/h11-13,25-27,29-33H,10,14-24H2,1-9H3;1H2/b12-11+;/t26-,27-,29?,30+,31-,32+,33+,35+,36-;/m1./s1.

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

2-[[2-[[(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide has a molecular weight of 653.88 g/mol, XLogP of 8.01, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide is sourced from PubChem (CID 67855609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).