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141677-59-0 | Cholestane-3,6-diol, 6-(hydrogen sulfate), monosodium salt, (3β,5α,6α)- (9CI)
CAS No: 141677-59-0 Catalog No: AG001GUZ MDL No:
Product Description
Catalog Number:
AG001GUZ
Chemical Name:
Cholestane-3,6-diol, 6-(hydrogen sulfate), monosodium salt, (3β,5α,6α)- (9CI)
CAS Number:
141677-59-0
Molecular Formula:
C27H47O5S-
Molecular Weight:
483.7241
IUPAC Name:
[(8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] sulfate
InChI:
InChI=1S/C27H48O5S/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(32-33(29,30)31)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-25,28H,6-16H2,1-5H3,(H,29,30,31)/p-1/t18-,19?,20+,21-,22+,23+,24?,25?,26-,27-/m1/s1
InChI Key:
FEELLLTUGKYALK-PRBMJUQPSA-M
SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(C2[C@]1(C)CCC(C2)O)OS(=O)(=O)[O-])C)C
Properties
Complexity:
778
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
483.314g/mol
Formal Charge:
-1
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
483.728g/mol
Monoisotopic Mass:
483.314g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
95A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
7.6
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