2-[3-[[(3S,10R,13R,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]oxycarbonylamino]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C38H68N2O6P+ — CID 18652137

About 2-[3-[[(3S,10R,13R,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]oxycarbonylamino]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[3-[[(3S,10R,13R,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]oxycarbonylamino]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 18652137) has the molecular formula C38H68N2O6P+ and a molecular weight of 679.94 g/mol. Its IUPAC name is 2-[3-[[(3S,10R,13R,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]oxycarbonylamino]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[3-[[(3S,10R,13R,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]oxycarbonylamino]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 18652137
• Molecular Formula: C38H68N2O6P+
• Molecular Weight: 679.94 g/mol
• Exact Mass: 679.48
• IUPAC Name: 2-[3-[[(3S,10R,13R,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]oxycarbonylamino]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)NCCCOP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C
• InChI: InChI=1S/C38H67N2O6P/c1-10-29(27(2)3)13-12-28(4)33-16-17-34-32-15-14-30-26-31(18-20-37(30,5)35(32)19-21-38(33,34)6)46-36(41)39-22-11-24-44-47(42,43)45-25-23-40(7,8)9/h12-14,27-29,31-35H,10-11,15-26H2,1-9H3,(H-,39,41,42,43)/p+1/b13-12+/t28-,29-,31+,32?,33-,34?,35?,37+,38-/m1/s1
• InChIKey: DPWNFCIKBHDOMO-PZBUYGIUSA-O
• XLogP: 8.76
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.94
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-[[(3S,10R,13R,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]oxycarbonylamino]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[3-[[(3S,10R,13R,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]oxycarbonylamino]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 18652137) is 2-[3-[[(3S,10R,13R,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]oxycarbonylamino]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[3-[[(3S,10R,13R,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]oxycarbonylamino]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[3-[[(3S,10R,13R,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]oxycarbonylamino]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)NCCCOP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)C3CC[C@@]21C)C(C)C.

What is the InChIKey of 2-[3-[[(3S,10R,13R,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]oxycarbonylamino]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DPWNFCIKBHDOMO-PZBUYGIUSA-O. The full InChI is InChI=1S/C38H67N2O6P/c1-10-29(27(2)3)13-12-28(4)33-16-17-34-32-15-14-30-26-31(18-20-37(30,5)35(32)19-21-38(33,34)6)46-36(41)39-22-11-24-44-47(42,43)45-25-23-40(7,8)9/h12-14,27-29,31-35H,10-11,15-26H2,1-9H3,(H-,39,41,42,43)/p+1/b13-12+/t28-,29-,31+,32?,33-,34?,35?,37+,38-/m1/s1.

What are the key properties of 2-[3-[[(3S,10R,13R,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]oxycarbonylamino]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[3-[[(3S,10R,13R,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]oxycarbonylamino]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 679.94 g/mol, XLogP of 8.76, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3S,10R,13R,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]oxycarbonylamino]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 18652137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).