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85756-55-4 | 2-(2,10-disulfooxyundecyl)-30-oxo-14,16-disulfooxy-1-oxacyclotriacontane
CAS No: 85756-55-4 Catalog No: AG004RZA MDL No:
Product Description
Catalog Number:
AG004RZA
Chemical Name:
2-(2,10-disulfooxyundecyl)-30-oxo-14,16-disulfooxy-1-oxacyclotriacontane
CAS Number:
85756-55-4
Molecular Formula:
C40H78O18S4
Molecular Weight:
975.2965
IUPAC Name:
[2-(2,10-disulfooxyundecyl)-30-oxo-14-sulfooxy-oxacyclotriacont-16-yl] hydrogen sulfate
InChI:
InChI=1S/C40H78O18S4/c1-35(55-59(42,43)44)27-21-15-14-19-25-29-37(56-60(45,46)47)33-36-28-22-16-10-7-5-8-12-18-24-31-39(58-62(51,52)53)34-38(57-61(48,49)50)30-23-17-11-6-3-2-4-9-13-20-26-32-40(41)54-36/h35-39H,2-34H2,1H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChI Key:
MFTMQPMRSOHMJY-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)OC(CC1CCCCCCCCCCCC(CC(CCCCCCCCCCCCCC(=O)O1)OS(=O)(=O)O)OS(=O)(=O)O)CCCCCCCC(OS(=O)(=O)O)C
Properties
Complexity:
1580
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
974.407g/mol
Formal Charge:
0
Heavy Atom Count:
62
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
975.286g/mol
Monoisotopic Mass:
974.407g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
314A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
11.2
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