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

Base Information

• Chemical Name: [(3S,5S,10S,13S,17R)-3-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
• CAS No.: 43021-44-9
• Molecular Formula: C33H58N2O3+2
• Molecular Weight: 530.82522
• DSSTox Substance ID: DTXSID20962858
• Mol file: 43021-44-9.mol

Synonyms:17-(Acetyloxy)-3-hydroxy-2,16-bis(1-methylpiperidin-1-ium-1-yl)androstane;DTXSID20962858;[(3S,5S,10S,13S,17R)-3-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

Chemical Property of [(3S,5S,10S,13S,17R)-3-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

Chemical Property:

• PSA: 46.53000
• LogP: 5.45730
• XLogP3: 6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 530.44474372
• Heavy Atom Count: 38
• Complexity: 895

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)O)[N+]5(CCCCC5)C)C)C)[N+]6(CCCCC6)C
• Isomeric SMILES: CC(=O)O[C@H]1C(CC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC([C@H](C4)O)[N+]5(CCCCC5)C)C)C)[N+]6(CCCCC6)C