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

C35H57N2O6+ — CID 67684324

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

[1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate (PubChem CID 67684324) has the molecular formula C35H57N2O6+ and a molecular weight of 601.85 g/mol. Its IUPAC name is [1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate.

Molecular Properties

• Compound Name: [1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate
• PubChem CID: 67684324
• Molecular Formula: C35H57N2O6+
• Molecular Weight: 601.85 g/mol
• Exact Mass: 601.42
• IUPAC Name: [1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate
• SMILES: CC(=O)OC1CCN(C2C[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)C(OC(C)=O)C([N+]5(C)CCCC5)C[C@@H]43)CC2OC(C)=O)CC1
• InChI: InChI=1S/C35H57N2O6/c1-22(38)41-26-12-15-36(16-13-26)30-21-35(5)25(19-32(30)42-23(2)39)9-10-27-28(35)11-14-34(4)29(27)20-31(33(34)43-24(3)40)37(6)17-7-8-18-37/h25-33H,7-21H2,1-6H3/q+1/t25?,27-,28-,29+,30?,31?,32?,33?,34+,35+/m1/s1
• InChIKey: AYTWRYXKOVXSEV-ZRLKCVKSSA-N
• XLogP: 5.12
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.85
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate (CID 67684324) is [1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate.

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

The canonical SMILES for [1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate is CC(=O)OC1CCN(C2C[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)C(OC(C)=O)C([N+]5(C)CCCC5)C[C@@H]43)CC2OC(C)=O)CC1.

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

The InChIKey is AYTWRYXKOVXSEV-ZRLKCVKSSA-N. The full InChI is InChI=1S/C35H57N2O6/c1-22(38)41-26-12-15-36(16-13-26)30-21-35(5)25(19-32(30)42-23(2)39)9-10-27-28(35)11-14-34(4)29(27)20-31(33(34)43-24(3)40)37(6)17-7-8-18-37/h25-33H,7-21H2,1-6H3/q+1/t25?,27-,28-,29+,30?,31?,32?,33?,34+,35+/m1/s1.

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

[1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate has a molecular weight of 601.85 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(8R,9R,10S,13S,14S)-3,17-diacetyloxy-10,13-dimethyl-16-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-yl] acetate is sourced from PubChem (CID 67684324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).