[(8R,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-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] 2,2-dimethylpropanoate

C37H63N2O4+ — CID 70424043

About [(8R,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-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] 2,2-dimethylpropanoate

[(8R,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-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] 2,2-dimethylpropanoate (PubChem CID 70424043) has the molecular formula C37H63N2O4+ and a molecular weight of 599.92 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-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] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(8R,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-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] 2,2-dimethylpropanoate
• PubChem CID: 70424043
• Molecular Formula: C37H63N2O4+
• Molecular Weight: 599.92 g/mol
• Exact Mass: 599.48
• IUPAC Name: [(8R,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-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] 2,2-dimethylpropanoate
• SMILES: CC(=O)OC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)C(OC(=O)C(C)(C)C)C([N+]5(C)CCCCC5)C[C@@H]34)[C@@]2(C)CC1N1CCCCC1
• InChI: InChI=1S/C37H63N2O4/c1-25(40)42-32-22-26-14-15-27-28(37(26,6)24-30(32)38-18-10-8-11-19-38)16-17-36(5)29(27)23-31(39(7)20-12-9-13-21-39)33(36)43-34(41)35(2,3)4/h26-33H,8-24H2,1-7H3/q+1/t26?,27-,28-,29+,30?,31?,32?,33?,36+,37+/m1/s1
• InChIKey: DDPXSGKJZBMXAF-HQIUDUAISA-N
• XLogP: 6.99
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.92
LogP ≤ 5	6.99
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 [(8R,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-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] 2,2-dimethylpropanoate?

The IUPAC name of [(8R,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-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] 2,2-dimethylpropanoate (CID 70424043) is [(8R,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-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] 2,2-dimethylpropanoate.

What is the SMILES notation for [(8R,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-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] 2,2-dimethylpropanoate?

The canonical SMILES for [(8R,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-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] 2,2-dimethylpropanoate is CC(=O)OC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)C(OC(=O)C(C)(C)C)C([N+]5(C)CCCCC5)C[C@@H]34)[C@@]2(C)CC1N1CCCCC1.

What is the InChIKey of [(8R,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-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] 2,2-dimethylpropanoate?

The InChIKey is DDPXSGKJZBMXAF-HQIUDUAISA-N. The full InChI is InChI=1S/C37H63N2O4/c1-25(40)42-32-22-26-14-15-27-28(37(26,6)24-30(32)38-18-10-8-11-19-38)16-17-36(5)29(27)23-31(39(7)20-12-9-13-21-39)33(36)43-34(41)35(2,3)4/h26-33H,8-24H2,1-7H3/q+1/t26?,27-,28-,29+,30?,31?,32?,33?,36+,37+/m1/s1.

What are the key properties of [(8R,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-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] 2,2-dimethylpropanoate?

[(8R,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-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] 2,2-dimethylpropanoate has a molecular weight of 599.92 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9R,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-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] 2,2-dimethylpropanoate is sourced from PubChem (CID 70424043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).