28-Β-D-GLUCOPYRANOSYL 29-METHYL (2Β,3Β,4Α,20Β)-3-[(4-O-Β-D-GLUCOPYRANOSYL-Β-D-XYLOPYRANOSYL)OXY]-2,23-DIHYDROXYOLEAN-12-ENE-28,29-DIOATE (ESCULENTOSIDE H)

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID701101662

Structure

InChI Key UQCUBQIHIKJPHI-PMUXBYKWSA-N
Smiles C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC
InChI
InChI=1S/C48H76O21/c1-43(41(61)63-6)11-13-48(42(62)69-40-36(60)33(57)30(54)25(18-50)66-40)14-12-46(4)21(22(48)15-43)7-8-28-44(2)16-23(52)37(45(3,20-51)27(44)9-10-47(28,46)5)68-38-34(58)31(55)26(19-64-38)67-39-35(59)32(56)29(53)24(17-49)65-39/h7,22-40,49-60H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,43-,44-,45-,46+,47+,48-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H76O21
Molecular Weight 988.49
AlogP -2.12
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 10.0
Polar Surface Area 341.51
Heavy Atoms 69.0

Cross References

Resources Reference
CAS NUMBER 66656-92-6
NORMAN SUSDAT
PubChem 101920412
ChemSpider 57620912.0
CONTENTS