[(1S,3S,7S,9S,10S,12S,16S,18S,22R)-22-(2-ethyl-3-methylbutyl)-1,3,7-trimethyl-20-propyl-9-sulfonatooxy-19,21,23-trioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricosan-10-yl] sulfate

Base Information

• Chemical Name: [(1S,3S,7S,9S,10S,12S,16S,18S,22R)-22-(2-ethyl-3-methylbutyl)-1,3,7-trimethyl-20-propyl-9-sulfonatooxy-19,21,23-trioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricosan-10-yl] sulfate
• CAS No.: 131010-94-1
• Molecular Formula: C33H56 O11 S2 . 2 Na
• Molecular Weight: 690.9064
• DSSTox Substance ID: DTXSID30927039
• Mol file: 131010-94-1.mol

Synonyms:131010-94-1;DTXSID30927039;[(2-ethyl-3-methyl-butyl)-trimethyl-propyl-sulfooxy-[?]yl] hydrogen sulfate;8-(2-Ethyl-3-methylbutyl)-4a,6a,7-trimethyl-10-propyloctadecahydro-1H,10H-7,10-epoxynaphtho[2',1':4,5]indeno[2,1-d][1,3]dioxepine-2,3-diyl bissulfatato(2-)

Chemical Property of [(1S,3S,7S,9S,10S,12S,16S,18S,22R)-22-(2-ethyl-3-methylbutyl)-1,3,7-trimethyl-20-propyl-9-sulfonatooxy-19,21,23-trioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricosan-10-yl] sulfate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: g/cm³
• XLogP3: 6.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 690.31075488
• Heavy Atom Count: 46
• Complexity: 1330

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC12OC3CC4C5CCC6CC(C(CC6(C5CCC4(C3C(O1)(C(O2)CC(CC)C(C)C)C)C)C)OS(=O)(=O)[O-])OS(=O)(=O)[O-]
• Isomeric SMILES: CCCC12O[C@H]3C[C@H]4C5CC[C@H]6C[C@@H]([C@H](C[C@@]6(C5CC[C@@]4(C3[C@](O1)([C@H](O2)CC(CC)C(C)C)C)C)C)OS(=O)(=O)[O-])OS(=O)(=O)[O-]