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Schottenol glucoside ,Schottenol beta-D-glucoside ,beta-D-Glucopyranos

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摘 要:Schottenol glucoside ,Schottenol beta-D-glucoside ,beta-D-Glucopyranoside, (3beta,5alpha)-stigmast-7-en-3-yl,61376-86-1, (2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,
[Synonyms]
Schottenol glucoside
Schottenol beta-D-glucoside
beta-D-Glucopyranoside, (3beta,5alpha)-stigmast-7-en-3-yl
61376-86-1

[Structure]
Schottenol glucoside ,Schottenol beta-D-glucoside ,beta-D-Glucopyranos

[ Properties Computed from Structure]
Molecular Weight576.8473 [g/mol]
Molecular FormulaC35H60O6
XLogP7.7
H-Bond Donor4
H-Bond Acceptor6
Rotatable Bond Count9
Exact Mass576.43899
MonoIsotopic Mass576.43899
Topological Polar Surface Area99.4
Heavy Atom Count41
Formal Charge0
Complexity920
Isotope Atom Count0
Defined Atom StereoCenter Count14
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,
5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,
16,
17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)
oxane-3,4,5-triol
Canonical SMILES: CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
Isomeric SMILES: CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC
[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C
InChI: InChI=1/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24
(14-16-34(23,5)28(25)15-17-35(26,
27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h11,20-24,26-33,36-39H,7-10,
12-19H2,1-6H3/t21-,22-,23+,24+,26-,27+,28+,29-,30-,31+,32-,33-,34+,
35-/m1/s1

 
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