[(2S,3S,5S,10S,13S,16S,17R)-16-(1-ethylpiperidin-1-ium-1-yl)-10,13-dimethyl-17-(2-methylpropanoyloxy)-2-piperidin-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

C39H67BrN2O4 — CID 22821477

About [(2S,3S,5S,10S,13S,16S,17R)-16-(1-ethylpiperidin-1-ium-1-yl)-10,13-dimethyl-17-(2-methylpropanoyloxy)-2-piperidin-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)-16-(1-ethylpiperidin-1-ium-1-yl)-10,13-dimethyl-17-(2-methylpropanoyloxy)-2-piperidin-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 22821477) has the molecular formula C39H67BrN2O4 and a molecular weight of 707.88 g/mol. Its IUPAC name is [(2S,3S,5S,10S,13S,16S,17R)-16-(1-ethylpiperidin-1-ium-1-yl)-10,13-dimethyl-17-(2-methylpropanoyloxy)-2-piperidin-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)-16-(1-ethylpiperidin-1-ium-1-yl)-10,13-dimethyl-17-(2-methylpropanoyloxy)-2-piperidin-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: 22821477
• Molecular Formula: C39H67BrN2O4
• Molecular Weight: 707.88 g/mol
• Exact Mass: 706.43
• IUPAC Name: [(2S,3S,5S,10S,13S,16S,17R)-16-(1-ethylpiperidin-1-ium-1-yl)-10,13-dimethyl-17-(2-methylpropanoyloxy)-2-piperidin-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: 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(=O)C(C)C)CCCCC1.[Br-]
• InChI: InChI=1S/C39H67N2O4.BrH/c1-8-41(21-13-10-14-22-41)33-24-31-29-16-15-28-23-34(44-36(42)26(2)3)32(40-19-11-9-12-20-40)25-39(28,7)30(29)17-18-38(31,6)35(33)45-37(43)27(4)5;/h26-35H,8-25H2,1-7H3;1H/q+1;/p-1/t28-,29?,30?,31?,32-,33-,34-,35-,38-,39-;/m0./s1
• InChIKey: OFYMQGBJYZECLO-VUCRGIBESA-M
• XLogP: 4.63
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.88
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,10S,13S,16S,17R)-16-(1-ethylpiperidin-1-ium-1-yl)-10,13-dimethyl-17-(2-methylpropanoyloxy)-2-piperidin-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)-16-(1-ethylpiperidin-1-ium-1-yl)-10,13-dimethyl-17-(2-methylpropanoyloxy)-2-piperidin-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 22821477) is [(2S,3S,5S,10S,13S,16S,17R)-16-(1-ethylpiperidin-1-ium-1-yl)-10,13-dimethyl-17-(2-methylpropanoyloxy)-2-piperidin-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)-16-(1-ethylpiperidin-1-ium-1-yl)-10,13-dimethyl-17-(2-methylpropanoyloxy)-2-piperidin-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)-16-(1-ethylpiperidin-1-ium-1-yl)-10,13-dimethyl-17-(2-methylpropanoyloxy)-2-piperidin-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 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(=O)C(C)C)CCCCC1.[Br-].

What is the InChIKey of [(2S,3S,5S,10S,13S,16S,17R)-16-(1-ethylpiperidin-1-ium-1-yl)-10,13-dimethyl-17-(2-methylpropanoyloxy)-2-piperidin-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 OFYMQGBJYZECLO-VUCRGIBESA-M. The full InChI is InChI=1S/C39H67N2O4.BrH/c1-8-41(21-13-10-14-22-41)33-24-31-29-16-15-28-23-34(44-36(42)26(2)3)32(40-19-11-9-12-20-40)25-39(28,7)30(29)17-18-38(31,6)35(33)45-37(43)27(4)5;/h26-35H,8-25H2,1-7H3;1H/q+1;/p-1/t28-,29?,30?,31?,32-,33-,34-,35-,38-,39-;/m0./s1.

What are the key properties of [(2S,3S,5S,10S,13S,16S,17R)-16-(1-ethylpiperidin-1-ium-1-yl)-10,13-dimethyl-17-(2-methylpropanoyloxy)-2-piperidin-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)-16-(1-ethylpiperidin-1-ium-1-yl)-10,13-dimethyl-17-(2-methylpropanoyloxy)-2-piperidin-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 707.88 g/mol, XLogP of 4.63, 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)-16-(1-ethylpiperidin-1-ium-1-yl)-10,13-dimethyl-17-(2-methylpropanoyloxy)-2-piperidin-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 22821477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).