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

C36H61BrN2O4 — CID 70425698

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

[(2S,3S,5S,10S,13S,16S,17S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-17-propanoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate bromide (PubChem CID 70425698) has the molecular formula C36H61BrN2O4 and a molecular weight of 665.80 g/mol. Its IUPAC name is [(2S,3S,5S,10S,13S,16S,17S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-17-propanoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate bromide.

Molecular Properties

• Compound Name: [(2S,3S,5S,10S,13S,16S,17S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-17-propanoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate bromide
• PubChem CID: 70425698
• Molecular Formula: C36H61BrN2O4
• Molecular Weight: 665.80 g/mol
• Exact Mass: 664.38
• IUPAC Name: [(2S,3S,5S,10S,13S,16S,17S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-17-propanoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate bromide
• SMILES: CCC(=O)O[C@H]1C[C@@H]2CCC3C4C[C@H]([N+]5(C)CCCCC5)[C@@H](OC(=O)CC)[C@@]4(C)CCC3[C@@]2(C)C[C@@H]1N1CCCCC1.[Br-]
• InChI: InChI=1S/C36H61N2O4.BrH/c1-6-32(39)41-31-22-25-14-15-26-27(36(25,4)24-29(31)37-18-10-8-11-19-37)16-17-35(3)28(26)23-30(34(35)42-33(40)7-2)38(5)20-12-9-13-21-38;/h25-31,34H,6-24H2,1-5H3;1H/q+1;/p-1/t25-,26?,27?,28?,29-,30-,31-,34+,35-,36-;/m0./s1
• InChIKey: UMUOKMIXHPQGDC-WFXXIKKVSA-M
• XLogP: 3.75
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	3.75
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,17S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-17-propanoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate bromide?

The IUPAC name of [(2S,3S,5S,10S,13S,16S,17S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-17-propanoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate bromide (CID 70425698) is [(2S,3S,5S,10S,13S,16S,17S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-17-propanoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate bromide.

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

The canonical SMILES for [(2S,3S,5S,10S,13S,16S,17S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-17-propanoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate bromide is CCC(=O)O[C@H]1C[C@@H]2CCC3C4C[C@H]([N+]5(C)CCCCC5)[C@@H](OC(=O)CC)[C@@]4(C)CCC3[C@@]2(C)C[C@@H]1N1CCCCC1.[Br-].

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

The InChIKey is UMUOKMIXHPQGDC-WFXXIKKVSA-M. The full InChI is InChI=1S/C36H61N2O4.BrH/c1-6-32(39)41-31-22-25-14-15-26-27(36(25,4)24-29(31)37-18-10-8-11-19-37)16-17-35(3)28(26)23-30(34(35)42-33(40)7-2)38(5)20-12-9-13-21-38;/h25-31,34H,6-24H2,1-5H3;1H/q+1;/p-1/t25-,26?,27?,28?,29-,30-,31-,34+,35-,36-;/m0./s1.

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

[(2S,3S,5S,10S,13S,16S,17S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-17-propanoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate bromide has a molecular weight of 665.80 g/mol, XLogP of 3.75, 6 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,17S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-17-propanoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate bromide is sourced from PubChem (CID 70425698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).