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

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID801109702

Structure

InChI Key NMDFCFOQBAHNPV-RFTJXAPBSA-N
Smiles C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[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)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC
InChI
InChI=1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)57-33-31(48)29(46)24(19-54-33)56-34-32(49)30(47)28(45)23(18-43)55-34/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51)/t22-,23+,24+,25+,26+,27-,28+,29-,30-,31+,32+,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H66O15
Molecular Weight 810.44
AlogP 1.65
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 242.13
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 65931-92-2
NORMAN SUSDAT
PubChem 10724099
ChemSpider 8899432.0
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