HEDERACOLCHISIDE C

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Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID00189824

Structure

InChI Key BDYNJUHCBBNLKK-KXHZANHWSA-N
Smiles C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)[C@H](O)[C@H](O)[C@H]1O
InChI
InChI=1S/C59H96O25/c1-24-34(63)39(68)42(71)48(76-24)81-45-38(67)30(22-61)79-52(47(45)83-50-44(73)41(70)37(66)29(21-60)78-50)84-53(74)59-18-16-54(3,4)20-27(59)26-10-11-32-56(7)14-13-33(55(5,6)31(56)12-15-58(32,9)57(26,8)17-19-59)80-51-46(36(65)28(62)23-75-51)82-49-43(72)40(69)35(64)25(2)77-49/h10,24-25,27-52,60-73H,11-23H2,1-9H3/t24-,25-,27+,28-,29+,30+,31?,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,45-,46+,47+,48-,49-,50+,51-,52+,56-,57+,58+,59-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C59H96O25
Molecular Weight 1204.62
AlogP -1.52
Hydrogen Bond Acceptor 25.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 12.0
Polar Surface Area 392.59
Heavy Atoms 84.0

Cross References

Resources Reference
CAS NUMBER 36284-77-2
NORMAN SUSDAT
PubChem 21626480
ChemSpider 10252130.0
CONTENTS