2-[8-[[(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]octoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C41H75NO7P+ — CID 67855625

About 2-[8-[[(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]octoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[8-[[(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]octoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 67855625) has the molecular formula C41H75NO7P+ and a molecular weight of 725.02 g/mol. Its IUPAC name is 2-[8-[[(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]octoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[8-[[(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]octoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 67855625
• Molecular Formula: C41H75NO7P+
• Molecular Weight: 725.02 g/mol
• Exact Mass: 724.53
• IUPAC Name: 2-[8-[[(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]octoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)OCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C41H74NO7P/c1-31(2)16-15-17-32(3)36-20-21-37-35-19-18-33-30-34(22-24-40(33,4)38(35)23-25-41(36,37)5)49-39(43)46-27-13-11-9-10-12-14-28-47-50(44,45)48-29-26-42(6,7)8/h18,31-32,34-38H,9-17,19-30H2,1-8H3/p+1/t32-,34?,35+,36-,37+,38+,40+,41-/m1/s1
• InChIKey: FOSHCVRZBJCXCC-KKRPPAJBSA-O
• XLogP: 10.73
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.02
LogP ≤ 5	10.73
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': '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-[8-[[(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]octoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[8-[[(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]octoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 67855625) is 2-[8-[[(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]octoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[8-[[(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]octoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[8-[[(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]octoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)OCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[8-[[(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]octoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is FOSHCVRZBJCXCC-KKRPPAJBSA-O. The full InChI is InChI=1S/C41H74NO7P/c1-31(2)16-15-17-32(3)36-20-21-37-35-19-18-33-30-34(22-24-40(33,4)38(35)23-25-41(36,37)5)49-39(43)46-27-13-11-9-10-12-14-28-47-50(44,45)48-29-26-42(6,7)8/h18,31-32,34-38H,9-17,19-30H2,1-8H3/p+1/t32-,34?,35+,36-,37+,38+,40+,41-/m1/s1.

What are the key properties of 2-[8-[[(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]octoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[8-[[(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]octoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 725.02 g/mol, XLogP of 10.73, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[[(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]octoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 67855625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).