THEVETIN B

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Keyword(s): Natural Toxins
Molecule Category Free-form
UNII H77H03L5LQ
EPA CompTox DTXSID301043416

Structure

InChI Key GZVMBXDQUQRICT-RCGIHWJFSA-N
Smiles C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
InChI
InChI=1S/C42H66O18/c1-18-35(60-38-33(50)31(48)29(46)26(59-38)17-55-37-32(49)30(47)28(45)25(15-43)58-37)36(53-4)34(51)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(44)54-16-19/h13,18,20-26,28-39,43,45-52H,5-12,14-17H2,1-4H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40-,41+,42-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H66O18
Molecular Weight 858.42
AlogP -1.24
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 9.0
Number of Rotational Bond 10.0
Polar Surface Area 272.98
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 27127-79-3
NORMAN SUSDAT
FDA SRS H77H03L5LQ
PubChem 441850
ChemSpider 390426.0
CONTENTS