CUCURBITACIN C

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Keyword(s): Natural Toxins
Molecule Category Free-form
UNII 938A8MM70H
EPA CompTox DTXSID90208593

Structure

InChI Key DGIGXLXLGBAJJN-TUOUHCSQSA-N
Smiles CC(=O)OC(C)(C)C=CC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C
InChI
InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H48O8
Molecular Weight 560.33
AlogP 3.29
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 141.36
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 5988-76-1
NORMAN SUSDAT
FDA SRS 938A8MM70H
PubChem 5281317
ChemSpider 4444694.0
CONTENTS