[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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

C36H61N2O4+ — CID 14029414

About [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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 (PubChem CID 14029414) has the molecular formula C36H61N2O4+ and a molecular weight of 585.89 g/mol. Its IUPAC name is [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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.

Molecular Properties

• Compound Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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
• PubChem CID: 14029414
• Molecular Formula: C36H61N2O4+
• Molecular Weight: 585.89 g/mol
• Exact Mass: 585.46
• IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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
• SMILES: CCC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(=O)CC)[C@@]2(C)C[C@@H]1N1CCCCC1
• InChI: InChI=1S/C36H61N2O4/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/q+1/t25-,26+,27-,28-,29-,30-,31-,34-,35-,36-/m0/s1
• InChIKey: JNRJTKGHQCGZON-NFHCDGATSA-N
• XLogP: 6.75
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.89
LogP ≤ 5	6.75
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,8R,9S,10S,13S,14S,16S,17R)-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?

The IUPAC name of [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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 (CID 14029414) is [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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.

What is the SMILES notation for [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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?

The canonical SMILES for [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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 is CCC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(=O)CC)[C@@]2(C)C[C@@H]1N1CCCCC1.

What is the InChIKey of [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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?

The InChIKey is JNRJTKGHQCGZON-NFHCDGATSA-N. The full InChI is InChI=1S/C36H61N2O4/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/q+1/t25-,26+,27-,28-,29-,30-,31-,34-,35-,36-/m0/s1.

What are the key properties of [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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?

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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 has a molecular weight of 585.89 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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 is sourced from PubChem (CID 14029414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).