Free Chemical Databases
-
[Synonyms]
NSC67659
1259-02-5
[Structure]
[ Properties Computed from Structure]
Molecular Weight 518.76984 [g/mol] Molecular Formula C26H46O6S2 XLogP 6.7 H-Bond Donor 0 H-Bond Acceptor 6 Rotatable Bond Count 8 Exact Mass 518.273581 MonoIsotopic Mass 518.273581 Topological Polar Surface Area 86.7 Heavy Atom Count 34 Formal Charge 0 Complexity 935 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 9 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
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
Canonical SMILES: CC(CCCOS(=O)(=O)C)C1CCC2C1(C(CC3C2CCC4C3(CCCC4)C)OS(=O)(=O)C)C
InChI: InChI=1/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
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