[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide

C32H52I2N2O2 — CID 71457493

About [(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide

[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide (PubChem CID 71457493) has the molecular formula C32H52I2N2O2 and a molecular weight of 750.59 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide.

Molecular Properties

• Compound Name: [(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide
• PubChem CID: 71457493
• Molecular Formula: C32H52I2N2O2
• Molecular Weight: 750.59 g/mol
• Exact Mass: 750.21
• IUPAC Name: [(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide
• SMILES: C[C@]12CC[C@H]([N+](C)(C)c3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H]([N+]3(C)CCOCC3)C[C@@H]12.[I-].[I-]
• InChI: InChI=1S/C32H52N2O2.2HI/c1-31-15-13-25(33(3,4)24-9-7-6-8-10-24)21-23(31)11-12-26-27(31)14-16-32(2)28(26)22-29(30(32)35)34(5)17-19-36-20-18-34;;/h6-10,23,25-30,35H,11-22H2,1-5H3;2*1H/q+2;;/p-2/t23-,25-,26+,27-,28-,29-,30-,31-,32-;;/m0../s1
• InChIKey: GQASOXUHKPKZJJ-UPFRONNZSA-L
• XLogP: -0.51
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.59
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide?

The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide (CID 71457493) is [(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide.

What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide?

The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide is C[C@]12CC[C@H]([N+](C)(C)c3ccccc3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H]([N+]3(C)CCOCC3)C[C@@H]12.[I-].[I-].

What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide?

The InChIKey is GQASOXUHKPKZJJ-UPFRONNZSA-L. The full InChI is InChI=1S/C32H52N2O2.2HI/c1-31-15-13-25(33(3,4)24-9-7-6-8-10-24)21-23(31)11-12-26-27(31)14-16-32(2)28(26)22-29(30(32)35)34(5)17-19-36-20-18-34;;/h6-10,23,25-30,35H,11-22H2,1-5H3;2*1H/q+2;;/p-2/t23-,25-,26+,27-,28-,29-,30-,31-,32-;;/m0../s1.

What are the key properties of [(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide?

[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide has a molecular weight of 750.59 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(4-methylmorpholin-4-ium-4-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-dimethyl-phenylazanium diiodide is sourced from PubChem (CID 71457493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).