[(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(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;methanesulfonate

C37H68N4O10S2 — CID 87892917

About [(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(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;methanesulfonate

[(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(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;methanesulfonate (PubChem CID 87892917) has the molecular formula C37H68N4O10S2 and a molecular weight of 793.10 g/mol. Its IUPAC name is [(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(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;methanesulfonate.

Molecular Properties

• Compound Name: [(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(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;methanesulfonate
• PubChem CID: 87892917
• Molecular Formula: C37H68N4O10S2
• Molecular Weight: 793.10 g/mol
• Exact Mass: 792.44
• IUPAC Name: [(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(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;methanesulfonate
• SMILES: CC(=O)O[C@H]1CC2CCC3C(CC[C@@]4(C)C3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
• InChI: InChI=1S/C35H62N4O4.2CH4O3S/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;2*1-5(2,3)4/h26-33H,9-23H2,1-8H3;2*1H3,(H,2,3,4)/q+2;;/p-2/t26?,27?,28?,29?,30-,31-,32-,33-,34-,35-;;/m0../s1
• InChIKey: KDNVYZGMMNDFHL-XRMDBSGISA-L
• XLogP: 1.96
• TPSA: 173.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.10
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(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;methanesulfonate?

The IUPAC name of [(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(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;methanesulfonate (CID 87892917) is [(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(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;methanesulfonate.

What is the SMILES notation for [(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(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;methanesulfonate?

The canonical SMILES for [(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(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;methanesulfonate is CC(=O)O[C@H]1CC2CCC3C(CC[C@@]4(C)C3C[C@H](N3CC[N+](C)(C)CC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CC[N+](C)(C)CC1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].

What is the InChIKey of [(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(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;methanesulfonate?

The InChIKey is KDNVYZGMMNDFHL-XRMDBSGISA-L. The full InChI is InChI=1S/C35H62N4O4.2CH4O3S/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;2*1-5(2,3)4/h26-33H,9-23H2,1-8H3;2*1H3,(H,2,3,4)/q+2;;/p-2/t26?,27?,28?,29?,30-,31-,32-,33-,34-,35-;;/m0../s1.

What are the key properties of [(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(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;methanesulfonate?

[(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(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;methanesulfonate has a molecular weight of 793.10 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,10S,13S,16S,17R)-17-acetyloxy-2,16-bis(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;methanesulfonate is sourced from PubChem (CID 87892917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).