[1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetyloxy-10,13-dimethyl-16-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-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

C38H62BrN3O6 — CID 67684455

About [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetyloxy-10,13-dimethyl-16-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-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-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetyloxy-10,13-dimethyl-16-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-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 67684455) has the molecular formula C38H62BrN3O6 and a molecular weight of 736.83 g/mol. Its IUPAC name is [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetyloxy-10,13-dimethyl-16-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-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-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetyloxy-10,13-dimethyl-16-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-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: 67684455
• Molecular Formula: C38H62BrN3O6
• Molecular Weight: 736.83 g/mol
• Exact Mass: 735.38
• IUPAC Name: [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetyloxy-10,13-dimethyl-16-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-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: C=CC[N+]1(C)CCN([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCC(OC(C)=O)CC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CC1.[Br-]
• InChI: InChI=1S/C38H62N3O6.BrH/c1-8-19-41(7)20-17-40(18-21-41)33-23-32-30-10-9-28-22-35(46-26(3)43)34(39-15-12-29(13-16-39)45-25(2)42)24-38(28,6)31(30)11-14-37(32,5)36(33)47-27(4)44;/h8,28-36H,1,9-24H2,2-7H3;1H/q+1;/p-1/t28-,30+,31-,32-,33-,34-,35-,36-,37-,38-;/m0./s1
• InChIKey: HHOIFGNZLOASLE-TUMRIFRLSA-M
• XLogP: 1.83
• TPSA: 85.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.83
LogP ≤ 5	1.83
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetyloxy-10,13-dimethyl-16-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-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-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetyloxy-10,13-dimethyl-16-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-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 67684455) is [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetyloxy-10,13-dimethyl-16-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-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-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetyloxy-10,13-dimethyl-16-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-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-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetyloxy-10,13-dimethyl-16-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-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 C=CC[N+]1(C)CCN([C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(C)=O)[C@@H](N6CCC(OC(C)=O)CC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2OC(C)=O)CC1.[Br-].

What is the InChIKey of [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetyloxy-10,13-dimethyl-16-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-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 HHOIFGNZLOASLE-TUMRIFRLSA-M. The full InChI is InChI=1S/C38H62N3O6.BrH/c1-8-19-41(7)20-17-40(18-21-41)33-23-32-30-10-9-28-22-35(46-26(3)43)34(39-15-12-29(13-16-39)45-25(2)42)24-38(28,6)31(30)11-14-37(32,5)36(33)47-27(4)44;/h8,28-36H,1,9-24H2,2-7H3;1H/q+1;/p-1/t28-,30+,31-,32-,33-,34-,35-,36-,37-,38-;/m0./s1.

What are the key properties of [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetyloxy-10,13-dimethyl-16-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-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-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetyloxy-10,13-dimethyl-16-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-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 736.83 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-diacetyloxy-10,13-dimethyl-16-(4-methyl-4-prop-2-enylpiperazin-4-ium-1-yl)-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 67684455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).