2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethylazanium iodide

C33H58INO4 — CID 157374627

About 2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethylazanium iodide

2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethylazanium iodide (PubChem CID 157374627) has the molecular formula C33H58INO4 and a molecular weight of 659.73 g/mol. Its IUPAC name is 2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethylazanium iodide.

Molecular Properties

• Compound Name: 2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethylazanium iodide
• PubChem CID: 157374627
• Molecular Formula: C33H58INO4
• Molecular Weight: 659.73 g/mol
• Exact Mass: 659.34
• IUPAC Name: 2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethylazanium iodide
• SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.[I-]
• InChI: InChI=1S/C33H58NO4.HI/c1-23(10-9-17-31(2,3)36)27-13-14-28-26-12-11-24-22-25(38-30(35)37-21-20-34(6,7)8)15-18-32(24,4)29(26)16-19-33(27,28)5;/h11,23,25-29,36H,9-10,12-22H2,1-8H3;1H/q+1;/p-1/t23-,25+,26+,27-,28+,29+,32+,33-;/m1./s1
• InChIKey: JUBLLEDCKGAXQI-FEEPLWKCSA-M
• XLogP: 4.37
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.73
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethylazanium iodide?

The IUPAC name of 2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethylazanium iodide (CID 157374627) is 2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethylazanium iodide.

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

The canonical SMILES for 2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethylazanium iodide is C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.[I-].

What is the InChIKey of 2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethylazanium iodide?

The InChIKey is JUBLLEDCKGAXQI-FEEPLWKCSA-M. The full InChI is InChI=1S/C33H58NO4.HI/c1-23(10-9-17-31(2,3)36)27-13-14-28-26-12-11-24-22-25(38-30(35)37-21-20-34(6,7)8)15-18-32(24,4)29(26)16-19-33(27,28)5;/h11,23,25-29,36H,9-10,12-22H2,1-8H3;1H/q+1;/p-1/t23-,25+,26+,27-,28+,29+,32+,33-;/m1./s1.

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

2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethylazanium iodide has a molecular weight of 659.73 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]ethyl-trimethylazanium iodide is sourced from PubChem (CID 157374627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).