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141677-53-4 | Cholestane-3,6-diol, bis(hydrogen sulfate), disodium salt, (3β,5α,6α)- (9CI)
CAS No: 141677-53-4 Catalog No: AG001GV1 MDL No:
Product Description
Catalog Number:
AG001GV1
Chemical Name:
Cholestane-3,6-diol, bis(hydrogen sulfate), disodium salt, (3β,5α,6α)- (9CI)
CAS Number:
141677-53-4
Molecular Formula:
C27H46O7S2
Molecular Weight:
546.7799
IUPAC Name:
(3S,4S,7R,8R,11S,12R)-8,12-dimethyl-7-[(2R)-6-methylheptan-2-yl]-16,18,20-trioxa-17λ6,19λ6-dithiapentacyclo[13.5.2.03,11.04,8.012,21]docosane 17,17,19,19-tetraoxide
InChI:
InChI=1S/C27H46O7S2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25-24-15-19(32-35(28,29)34-36(30,31)33-25)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-25H,6-16H2,1-5H3/t18-,19?,20+,21-,22+,23+,24?,25?,26-,27-/m1/s1
InChI Key:
IRVBMRVECPWRGI-PRBMJUQPSA-N
SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC2C3[C@]1(C)CCC(C3)OS(=O)(=O)OS(=O)(=O)O2)C)C
Properties
Complexity:
1030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
546.268g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
546.778g/mol
Monoisotopic Mass:
546.268g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
8.2
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