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

C40H75NO6P+ — CID 67855548

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

2-[[6-[[(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 67855548) has the molecular formula C40H75NO6P+ and a molecular weight of 697.01 g/mol. Its IUPAC name is 2-[[6-[[(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[6-[[(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 67855548
• Molecular Formula: C40H75NO6P+
• Molecular Weight: 697.01 g/mol
• Exact Mass: 696.53
• IUPAC Name: 2-[[6-[[(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(OC(=O)CCCCCOP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
• InChI: InChI=1S/C40H74NO6P/c1-10-31(29(2)3)16-15-30(4)35-19-20-36-34-18-17-32-28-33(21-23-39(32,5)37(34)22-24-40(35,36)6)47-38(42)14-12-11-13-26-45-48(43,44)46-27-25-41(7,8)9/h29-37H,10-28H2,1-9H3/p+1/t30-,31-,32+,33?,34+,35-,36+,37+,39+,40-/m1/s1
• InChIKey: BJQPMUDOLDEGBB-VYOCZCTGSA-O
• XLogP: 10.06
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.01
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 2-[[6-[[(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 67855548) is 2-[[6-[[(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

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

The canonical SMILES for 2-[[6-[[(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(OC(=O)CCCCCOP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.

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

The InChIKey is BJQPMUDOLDEGBB-VYOCZCTGSA-O. The full InChI is InChI=1S/C40H74NO6P/c1-10-31(29(2)3)16-15-30(4)35-19-20-36-34-18-17-32-28-33(21-23-39(32,5)37(34)22-24-40(35,36)6)47-38(42)14-12-11-13-26-45-48(43,44)46-27-25-41(7,8)9/h29-37H,10-28H2,1-9H3/p+1/t30-,31-,32+,33?,34+,35-,36+,37+,39+,40-/m1/s1.

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

2-[[6-[[(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 697.01 g/mol, XLogP of 10.06, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[(5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 67855548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).