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123621-00-1 | β-D-Glucopyranoside, (3β,24S)-stigmasta-5,25-dien-3-yl
CAS No: 123621-00-1 Catalog No: AG000KWG MDL No:MFCD20260894
Product Description
Catalog Number:
AG000KWG
Chemical Name:
β-D-Glucopyranoside, (3β,24S)-stigmasta-5,25-dien-3-yl
CAS Number:
123621-00-1
Molecular Formula:
C35H58O6
Molecular Weight:
574.8314
MDL Number:
MFCD20260894
IUPAC Name:
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI:
InChI=1S/C35H58O6/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/h10,21-22,24-33,36-39H,2,7-9,11-19H2,1,3-6H3/t21-,22+,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
InChI Key:
FKZKAGYCKXYXKP-VPFCYKORSA-N
SMILES:
CC[C@H](C(=C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
Properties
Complexity:
964
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
14
Defined Bond Stereocenter Count:
0
Exact Mass:
574.423g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
574.843g/mol
Monoisotopic Mass:
574.423g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
99.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
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