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

C34H58N3O5+ — CID 67684277

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

[(8R,9R,10S,13S,14S)-17-acetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-2-(4-hydroxypiperidin-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 67684277) has the molecular formula C34H58N3O5+ and a molecular weight of 588.85 g/mol. Its IUPAC name is [(8R,9R,10S,13S,14S)-17-acetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-2-(4-hydroxypiperidin-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

• Compound Name: [(8R,9R,10S,13S,14S)-17-acetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-2-(4-hydroxypiperidin-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• PubChem CID: 67684277
• Molecular Formula: C34H58N3O5+
• Molecular Weight: 588.85 g/mol
• Exact Mass: 588.44
• IUPAC Name: [(8R,9R,10S,13S,14S)-17-acetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-2-(4-hydroxypiperidin-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES: CC(=O)OC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)C(OC(C)=O)C(N5CC[N+](C)(C)CC5)C[C@@H]34)[C@@]2(C)CC1N1CCC(O)CC1
• InChI: InChI=1S/C34H58N3O5/c1-22(38)41-31-19-24-7-8-26-27(34(24,4)21-30(31)35-13-10-25(40)11-14-35)9-12-33(3)28(26)20-29(32(33)42-23(2)39)36-15-17-37(5,6)18-16-36/h24-32,40H,7-21H2,1-6H3/q+1/t24?,26-,27-,28+,29?,30?,31?,32?,33+,34+/m1/s1
• InChIKey: XCCLBVRROATTED-BRHVEYOUSA-N
• XLogP: 3.70
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.85
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-17-acetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-2-(4-hydroxypiperidin-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?

The IUPAC name of [(8R,9R,10S,13S,14S)-17-acetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-2-(4-hydroxypiperidin-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 67684277) is [(8R,9R,10S,13S,14S)-17-acetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-2-(4-hydroxypiperidin-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

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

The canonical SMILES for [(8R,9R,10S,13S,14S)-17-acetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-2-(4-hydroxypiperidin-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC1CC2CC[C@@H]3[C@@H](CC[C@]4(C)C(OC(C)=O)C(N5CC[N+](C)(C)CC5)C[C@@H]34)[C@@]2(C)CC1N1CCC(O)CC1.

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

The InChIKey is XCCLBVRROATTED-BRHVEYOUSA-N. The full InChI is InChI=1S/C34H58N3O5/c1-22(38)41-31-19-24-7-8-26-27(34(24,4)21-30(31)35-13-10-25(40)11-14-35)9-12-33(3)28(26)20-29(32(33)42-23(2)39)36-15-17-37(5,6)18-16-36/h24-32,40H,7-21H2,1-6H3/q+1/t24?,26-,27-,28+,29?,30?,31?,32?,33+,34+/m1/s1.

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

[(8R,9R,10S,13S,14S)-17-acetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-2-(4-hydroxypiperidin-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 588.85 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9R,10S,13S,14S)-17-acetyloxy-16-(4,4-dimethylpiperazin-4-ium-1-yl)-2-(4-hydroxypiperidin-1-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 67684277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).