(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide

C40H62I2N2O3 — CID 51033506

About (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide

(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide (PubChem CID 51033506) has the molecular formula C40H62I2N2O3 and a molecular weight of 872.75 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide
• PubChem CID: 51033506
• Molecular Formula: C40H62I2N2O3
• Molecular Weight: 872.75 g/mol
• Exact Mass: 872.28
• IUPAC Name: (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide
• SMILES: COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H]([N+]6(C)CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)ccc1OCC[N+]1(C)CCCCC1.[I-].[I-]
• InChI: InChI=1S/C40H62N2O3.2HI/c1-39-17-15-32(42(4)21-9-10-22-42)28-31(39)12-13-33-34(39)16-18-40(2)35(33)27-30(38(40)43)25-29-11-14-36(37(26-29)44-5)45-24-23-41(3)19-7-6-8-20-41;;/h11-12,14,25-26,32-35,38,43H,6-10,13,15-24,27-28H2,1-5H3;2*1H/q+2;;/p-2/b30-25+;;/t32-,33+,34-,35-,38-,39-,40-;;/m0../s1
• InChIKey: INOIDXVFGDTDNJ-LDGHGULCSA-L
• XLogP: 1.64
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	872.75
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide?

The IUPAC name of (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide (CID 51033506) is (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide.

What is the SMILES notation for (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide?

The canonical SMILES for (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide is COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H]([N+]6(C)CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)ccc1OCC[N+]1(C)CCCCC1.[I-].[I-].

What is the InChIKey of (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide?

The InChIKey is INOIDXVFGDTDNJ-LDGHGULCSA-L. The full InChI is InChI=1S/C40H62N2O3.2HI/c1-39-17-15-32(42(4)21-9-10-22-42)28-31(39)12-13-33-34(39)16-18-40(2)35(33)27-30(38(40)43)25-29-11-14-36(37(26-29)44-5)45-24-23-41(3)19-7-6-8-20-41;;/h11-12,14,25-26,32-35,38,43H,6-10,13,15-24,27-28H2,1-5H3;2*1H/q+2;;/p-2/b30-25+;;/t32-,33+,34-,35-,38-,39-,40-;;/m0../s1.

What are the key properties of (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide?

(3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide has a molecular weight of 872.75 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,16E,17S)-16-[[3-methoxy-4-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]phenyl]methylidene]-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-ol diiodide is sourced from PubChem (CID 51033506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).