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

C36H60BrN3O6 — CID 67684341

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

[1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate bromide (PubChem CID 67684341) has the molecular formula C36H60BrN3O6 and a molecular weight of 710.79 g/mol. Its IUPAC name is [1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate bromide.

Molecular Properties

• Compound Name: [1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate bromide
• PubChem CID: 67684341
• Molecular Formula: C36H60BrN3O6
• Molecular Weight: 710.79 g/mol
• Exact Mass: 709.37
• IUPAC Name: [1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate bromide
• SMILES: CC(=O)OC1CCN(C2C[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)C(OC(C)=O)C(N5CC[N+](C)(C)CC5)C[C@@H]43)CC2OC(C)=O)CC1.[Br-]
• InChI: InChI=1S/C36H60N3O6.BrH/c1-23(40)43-27-11-14-37(15-12-27)32-22-36(5)26(20-33(32)44-24(2)41)8-9-28-29(36)10-13-35(4)30(28)21-31(34(35)45-25(3)42)38-16-18-39(6,7)19-17-38;/h26-34H,8-22H2,1-7H3;1H/q+1;/p-1/t26?,28-,29-,30+,31?,32?,33?,34?,35+,36+;/m1./s1
• InChIKey: PMCUFNQXXMNCLB-LXGXRGRHSA-M
• XLogP: 1.27
• TPSA: 85.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.79
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate bromide (CID 67684341) is [1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate bromide.

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

The canonical SMILES for [1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate bromide is CC(=O)OC1CCN(C2C[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)C(OC(C)=O)C(N5CC[N+](C)(C)CC5)C[C@@H]43)CC2OC(C)=O)CC1.[Br-].

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

The InChIKey is PMCUFNQXXMNCLB-LXGXRGRHSA-M. The full InChI is InChI=1S/C36H60N3O6.BrH/c1-23(40)43-27-11-14-37(15-12-27)32-22-36(5)26(20-33(32)44-24(2)41)8-9-28-29(36)10-13-35(4)30(28)21-31(34(35)45-25(3)42)38-16-18-39(6,7)19-17-38;/h26-34H,8-22H2,1-7H3;1H/q+1;/p-1/t26?,28-,29-,30+,31?,32?,33?,34?,35+,36+;/m1./s1.

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

[1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate bromide has a molecular weight of 710.79 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate bromide is sourced from PubChem (CID 67684341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).