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1259-03-6 | 5β-Cholane-3α,12α-diol, dimethanesulfonate (7CI,8CI)
CAS No: 1259-03-6 Catalog No: AG000OY5 MDL No:
Product Description
Catalog Number:
AG000OY5
Chemical Name:
5β-Cholane-3α,12α-diol, dimethanesulfonate (7CI,8CI)
CAS Number:
1259-03-6
Molecular Formula:
C26H46O6S2
Molecular Weight:
518.7698
IUPAC Name:
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-12-methylsulfonyloxy-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
InChI:
InChI=1S/C26H46O6S2/c1-7-8-17(2)21-11-12-22-20-10-9-18-15-19(31-33(5,27)28)13-14-25(18,3)23(20)16-24(26(21,22)4)32-34(6,29)30/h17-24H,7-16H2,1-6H3/t17-,18-,19-,20+,21-,22+,23+,24+,25+,26-/m1/s1
InChI Key:
IBZKANYXDGSDQH-VDWIOFMPSA-N
SMILES:
CCC[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)CC[C@H](C2)OS(=O)(=O)C)OS(=O)(=O)C)C
NSC Number:
67658
Properties
Complexity:
951
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
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:
7
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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