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1259-02-5 | Cholane-12,24-diol, dimethanesulfonate, (5β,12α)- (9CI)
CAS No: 1259-02-5 Catalog No: AG000OY6 MDL No:
Product Description
Catalog Number:
AG000OY6
Chemical Name:
Cholane-12,24-diol, dimethanesulfonate, (5β,12α)- (9CI)
CAS Number:
1259-02-5
Molecular Formula:
C26H46O6S2
Molecular Weight:
518.7698
IUPAC Name:
4-(10,13-dimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentyl methanesulfonate
InChI:
InChI=1S/C26H46O6S2/c1-18(9-8-16-31-33(4,27)28)21-13-14-22-20-12-11-19-10-6-7-15-25(19,2)23(20)17-24(26(21,22)3)32-34(5,29)30/h18-24H,6-17H2,1-5H3
InChI Key:
DYOLRXLUWYGVTA-UHFFFAOYSA-N
SMILES:
C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)[C@H](C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCCC2)OS(=O)(=O)C)CCCOS(=O)(=O)C
NSC Number:
67659
Properties
Complexity:
935
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
518.274g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
518.768g/mol
Monoisotopic Mass:
518.274g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
9
Undefined Bond Stereocenter Count:
0
XLogP3:
7
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