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

C38H65N2O4+ — CID 70388923

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

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-16-(1-ethylazepan-1-ium-1-yl)-10,13-dimethyl-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate (PubChem CID 70388923) has the molecular formula C38H65N2O4+ and a molecular weight of 613.95 g/mol. Its IUPAC name is [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-16-(1-ethylazepan-1-ium-1-yl)-10,13-dimethyl-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate.

Molecular Properties

• Compound Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-16-(1-ethylazepan-1-ium-1-yl)-10,13-dimethyl-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
• PubChem CID: 70388923
• Molecular Formula: C38H65N2O4+
• Molecular Weight: 613.95 g/mol
• Exact Mass: 613.49
• IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-16-(1-ethylazepan-1-ium-1-yl)-10,13-dimethyl-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate
• SMILES: CCCC(=O)O[C@H]1[C@@H]([N+]2(CC)CCCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H](N5CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C38H65N2O4/c1-6-15-35(42)44-36-33(40(7-2)22-13-8-9-14-23-40)25-31-29-17-16-28-24-34(43-27(3)41)32(39-20-11-10-12-21-39)26-38(28,5)30(29)18-19-37(31,36)4/h28-34,36H,6-26H2,1-5H3/q+1/t28-,29+,30-,31-,32-,33-,34-,36-,37-,38-/m0/s1
• InChIKey: JZMMJAKQTUZNTD-YCNGIRKISA-N
• XLogP: 7.53
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.95
LogP ≤ 5	7.53
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)-3-acetyloxy-16-(1-ethylazepan-1-ium-1-yl)-10,13-dimethyl-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate?

The IUPAC name of [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-16-(1-ethylazepan-1-ium-1-yl)-10,13-dimethyl-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate (CID 70388923) is [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-16-(1-ethylazepan-1-ium-1-yl)-10,13-dimethyl-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate.

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

The canonical SMILES for [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-16-(1-ethylazepan-1-ium-1-yl)-10,13-dimethyl-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate is CCCC(=O)O[C@H]1[C@@H]([N+]2(CC)CCCCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)[C@@H](N5CCCCC5)C[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is JZMMJAKQTUZNTD-YCNGIRKISA-N. The full InChI is InChI=1S/C38H65N2O4/c1-6-15-35(42)44-36-33(40(7-2)22-13-8-9-14-23-40)25-31-29-17-16-28-24-34(43-27(3)41)32(39-20-11-10-12-21-39)26-38(28,5)30(29)18-19-37(31,36)4/h28-34,36H,6-26H2,1-5H3/q+1/t28-,29+,30-,31-,32-,33-,34-,36-,37-,38-/m0/s1.

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

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-16-(1-ethylazepan-1-ium-1-yl)-10,13-dimethyl-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate has a molecular weight of 613.95 g/mol, XLogP of 7.53, 7 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)-3-acetyloxy-16-(1-ethylazepan-1-ium-1-yl)-10,13-dimethyl-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate is sourced from PubChem (CID 70388923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).