[(8R,9R,10S,13S,14S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-3-(2-methylpropoxy)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide

C36H63BrN2O3 — CID 70523880

About [(8R,9R,10S,13S,14S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-3-(2-methylpropoxy)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide

[(8R,9R,10S,13S,14S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-3-(2-methylpropoxy)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide (PubChem CID 70523880) has the molecular formula C36H63BrN2O3 and a molecular weight of 651.82 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-3-(2-methylpropoxy)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide.

Molecular Properties

• Compound Name: [(8R,9R,10S,13S,14S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-3-(2-methylpropoxy)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide
• PubChem CID: 70523880
• Molecular Formula: C36H63BrN2O3
• Molecular Weight: 651.82 g/mol
• Exact Mass: 650.40
• IUPAC Name: [(8R,9R,10S,13S,14S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-3-(2-methylpropoxy)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide
• SMILES: CC(=O)OC1C([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CCC4CC(OCC(C)C)C(N5CCCCC5)C[C@]4(C)[C@@H]3CC[C@]12C.[Br-]
• InChI: InChI=1S/C36H63N2O3.BrH/c1-25(2)24-40-33-21-27-13-14-28-29(36(27,5)23-31(33)37-17-9-7-10-18-37)15-16-35(4)30(28)22-32(34(35)41-26(3)39)38(6)19-11-8-12-20-38;/h25,27-34H,7-24H2,1-6H3;1H/q+1;/p-1/t27?,28-,29-,30+,31?,32?,33?,34?,35+,36+;/m1./s1
• InChIKey: YMSONCSIJOUAEV-MHLYKDGKSA-M
• XLogP: 4.08
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.82
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(8R,9R,10S,13S,14S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-3-(2-methylpropoxy)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide (CID 70523880) is [(8R,9R,10S,13S,14S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-3-(2-methylpropoxy)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide.

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

The canonical SMILES for [(8R,9R,10S,13S,14S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-3-(2-methylpropoxy)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide is CC(=O)OC1C([N+]2(C)CCCCC2)C[C@H]2[C@@H]3CCC4CC(OCC(C)C)C(N5CCCCC5)C[C@]4(C)[C@@H]3CC[C@]12C.[Br-].

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

The InChIKey is YMSONCSIJOUAEV-MHLYKDGKSA-M. The full InChI is InChI=1S/C36H63N2O3.BrH/c1-25(2)24-40-33-21-27-13-14-28-29(36(27,5)23-31(33)37-17-9-7-10-18-37)15-16-35(4)30(28)22-32(34(35)41-26(3)39)38(6)19-11-8-12-20-38;/h25,27-34H,7-24H2,1-6H3;1H/q+1;/p-1/t27?,28-,29-,30+,31?,32?,33?,34?,35+,36+;/m1./s1.

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

[(8R,9R,10S,13S,14S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-3-(2-methylpropoxy)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide has a molecular weight of 651.82 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9R,10S,13S,14S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-3-(2-methylpropoxy)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide is sourced from PubChem (CID 70523880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).