[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-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

C35H60N4O4+2 — CID 14324819

About [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-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

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-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 14324819) has the molecular formula C35H60N4O4+2 and a molecular weight of 600.89 g/mol. Its IUPAC name is [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-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: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-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: 14324819
• Molecular Formula: C35H60N4O4+2
• Molecular Weight: 600.89 g/mol
• Exact Mass: 600.46
• IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-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)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3C=C[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1
• InChI: InChI=1S/C35H60N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h13,17,26-33H,9-12,14-16,18-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
• InChIKey: FMORTGLKRKWXOT-XGHATYIMSA-N
• XLogP: 4.10
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.89
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-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 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-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 14324819) is [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-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 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-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 [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-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)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H](N3C=C[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.

What is the InChIKey of [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-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 FMORTGLKRKWXOT-XGHATYIMSA-N. The full InChI is InChI=1S/C35H60N4O4/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36/h13,17,26-33H,9-12,14-16,18-23H2,1-8H3/q+2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1.

What are the key properties of [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-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?

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-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 600.89 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-acetyloxy-16-(4,4-dimethyl-2,3-dihydropyrazin-4-ium-1-yl)-2-(4,4-dimethylpiperazin-4-ium-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 14324819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).