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

C38H63BrN2O4 — CID 22821475

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

[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate bromide (PubChem CID 22821475) has the molecular formula C38H63BrN2O4 and a molecular weight of 691.84 g/mol. Its IUPAC name is [(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate bromide.

Molecular Properties

• Compound Name: [(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate bromide
• PubChem CID: 22821475
• Molecular Formula: C38H63BrN2O4
• Molecular Weight: 691.84 g/mol
• Exact Mass: 690.40
• IUPAC Name: [(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate bromide
• SMILES: C=CC[N+]1([C@H]2CC3C4CC[C@H]5C[C@H](OC(=O)C(C)C)[C@@H](N6CCCCC6)C[C@]5(C)C4CC[C@]3(C)[C@H]2OC(C)=O)CCCCC1.[Br-]
• InChI: InChI=1S/C38H63N2O4.BrH/c1-7-20-40(21-12-9-13-22-40)33-24-31-29-15-14-28-23-34(44-36(42)26(2)3)32(39-18-10-8-11-19-39)25-38(28,6)30(29)16-17-37(31,5)35(33)43-27(4)41;/h7,26,28-35H,1,8-25H2,2-6H3;1H/q+1;/p-1/t28-,29?,30?,31?,32-,33-,34-,35-,37-,38-;/m0./s1
• InChIKey: UFHLNPSIVBUNTA-RJXJKHDHSA-M
• XLogP: 4.16
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.84
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate bromide (CID 22821475) is [(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate bromide.

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

The canonical SMILES for [(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate bromide is C=CC[N+]1([C@H]2CC3C4CC[C@H]5C[C@H](OC(=O)C(C)C)[C@@H](N6CCCCC6)C[C@]5(C)C4CC[C@]3(C)[C@H]2OC(C)=O)CCCCC1.[Br-].

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

The InChIKey is UFHLNPSIVBUNTA-RJXJKHDHSA-M. The full InChI is InChI=1S/C38H63N2O4.BrH/c1-7-20-40(21-12-9-13-22-40)33-24-31-29-15-14-28-23-34(44-36(42)26(2)3)32(39-18-10-8-11-19-39)25-38(28,6)30(29)16-17-37(31,5)35(33)43-27(4)41;/h7,26,28-35H,1,8-25H2,2-6H3;1H/q+1;/p-1/t28-,29?,30?,31?,32-,33-,34-,35-,37-,38-;/m0./s1.

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

[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate bromide has a molecular weight of 691.84 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylpropanoate bromide is sourced from PubChem (CID 22821475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).