3A,11,11A,14-TETRAHYDROXY-9,13A,15A-TRIMETHYL-1-(5-OXO-2,5-DIHYDROFURAN-3-YL)OCTADECAHYDRO-7AH-CYCLOPENTA[7,8]OXIRENO[8A,9]PHENANTHRO[2,3-B]PYRANO[3,2-E][1,4]DIOXIN-15(1H)-ONE (ERIOCARPIN)

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID90985079

Structure

InChI Key FKJNCBGJYUAKQQ-MBVMSADQSA-N
Smiles C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4C[C@H]5[C@]6(O5)[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)O)O
InChI
InChI=1S/C29H38O11/c1-12-6-18(30)29(35)24(37-12)38-16-8-14-9-19-28(40-19)22(25(14,2)10-17(16)39-29)21(32)23(33)26(3)15(4-5-27(26,28)34)13-7-20(31)36-11-13/h7,12,14-19,21-22,24,30,32,34-35H,4-6,8-11H2,1-3H3/t12-,14-,15-,16-,17-,18-,19+,21+,22-,24+,25+,26+,27-,28+,29+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H38O11
Molecular Weight 562.24
AlogP 0.1
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 164.51
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 66419-09-8
NORMAN SUSDAT
PubChem 441858
ChemSpider 390434.0
CONTENTS