Home Other Building Blocks b-D-Galactopyranoside,(3b,4a,16b)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl6-deoxy-3-O-b-D-glucopyranosyl-

b-D-Galactopyranoside,(3b,4a,16b)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl6-deoxy-3-O-b-D-glucopyranosyl-

CAS No.:
58558-08-0
Catalog Number:
AG00IKLZ
Molecular Formula:
C42H68O13
Molecular Weight:
780.9815
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Purity
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Product Description
Catalog Number:
AG00IKLZ
Chemical Name:
b-D-Galactopyranoside,(3b,4a,16b)-16,23,28-trihydroxyoleana-11,13(18)-dien-3-yl6-deoxy-3-O-b-D-glucopyranosyl-
CAS Number:
58558-08-0
Molecular Formula:
C42H68O13
Molecular Weight:
780.9815
MDL Number:
MFCD00664306
IUPAC Name:
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
InChI:
InChI=1S/C42H68O13/c1-21-29(47)34(55-35-32(50)31(49)30(48)24(18-43)53-35)33(51)36(52-21)54-28-11-12-38(4)25(39(28,5)19-44)10-13-40(6)26(38)9-8-22-23-16-37(2,3)14-15-42(23,20-45)27(46)17-41(22,40)7/h8-9,21,24-36,43-51H,10-20H2,1-7H3/t21-,24-,25-,26-,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,38+,39+,40-,41-,42-/m1/s1
InChI Key:
WRYJYFCCMSVEPQ-MNIDVGFKSA-N
SMILES:
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)C)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3C=CC3=C4CC(C)(C)CC[C@@]4([C@H](C[C@@]23C)O)CO)C)C)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
1500  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
19  
Defined Bond Stereocenter Count:
0
Exact Mass:
780.466g/mol
Formal Charge:
0
Heavy Atom Count:
55  
Hydrogen Bond Acceptor Count:
13  
Hydrogen Bond Donor Count:
9  
Isotope Atom Count:
0
Molecular Weight:
780.993g/mol
Monoisotopic Mass:
780.466g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
219A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5  
Literature
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Properties