2-[4-[[(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]butoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C37H67NO7P+ — CID 57240988

About 2-[4-[[(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]butoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[4-[[(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]butoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 57240988) has the molecular formula C37H67NO7P+ and a molecular weight of 668.92 g/mol. Its IUPAC name is 2-[4-[[(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]butoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[4-[[(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]butoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 57240988
• Molecular Formula: C37H67NO7P+
• Molecular Weight: 668.92 g/mol
• Exact Mass: 668.46
• IUPAC Name: 2-[4-[[(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]butoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)OCCCCOP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C37H66NO7P/c1-27(2)12-11-13-28(3)32-16-17-33-31-15-14-29-26-30(18-20-36(29,4)34(31)19-21-37(32,33)5)45-35(39)42-23-9-10-24-43-46(40,41)44-25-22-38(6,7)8/h14,27-28,30-34H,9-13,15-26H2,1-8H3/p+1/t28-,30+,31?,32-,33?,34?,36+,37-/m1/s1
• InChIKey: KSKJYHYYDAFILQ-XLQYCXRYSA-O
• XLogP: 9.17
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.92
LogP ≤ 5	9.17
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-[4-[[(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]butoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[4-[[(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]butoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 57240988) is 2-[4-[[(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]butoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[4-[[(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]butoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[4-[[(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]butoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)OCCCCOP(=O)(O)OCC[N+](C)(C)C)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 2-[4-[[(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]butoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KSKJYHYYDAFILQ-XLQYCXRYSA-O. The full InChI is InChI=1S/C37H66NO7P/c1-27(2)12-11-13-28(3)32-16-17-33-31-15-14-29-26-30(18-20-36(29,4)34(31)19-21-37(32,33)5)45-35(39)42-23-9-10-24-43-46(40,41)44-25-22-38(6,7)8/h14,27-28,30-34H,9-13,15-26H2,1-8H3/p+1/t28-,30+,31?,32-,33?,34?,36+,37-/m1/s1.

What are the key properties of 2-[4-[[(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]butoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[4-[[(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]butoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 668.92 g/mol, XLogP of 9.17, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(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]butoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 57240988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).