6-[(2,3-DIMETHYLBUTANOYL)OXY]-5,5A-DIHYDROXY-4-(HYDROXYMETHYL)-1,1,7,9-TETRAMETHYL-11-OXO-1,1A,2,5,5A,6,9,10-OCTAHYDRO-10AH-2,8A-METHANOCYCLOPENTA[A]CYCLOPROPA[E][10]ANNULEN-10A-YL DODECAN (RD 4-2138)

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID60997987

Structure

InChI Key HAZRIGCVIAWJTI-YKEFVAIKSA-N
Smiles CCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]34C=C([C@@H]([C@]3([C@@H](C(=C[C@@H]([C@@H]1C2(C)C)C4=O)CO)O)O)OC(=O)C(C)C(C)C)C)C
InChI
InChI=1S/C38H60O8/c1-9-10-11-12-13-14-15-16-17-18-29(40)46-37-21-25(5)36-20-24(4)33(45-34(43)26(6)23(2)3)38(36,44)31(41)27(22-39)19-28(32(36)42)30(37)35(37,7)8/h19-20,23,25-26,28,30-31,33,39,41,44H,9-18,21-22H2,1-8H3/t25-,26?,28+,30-,31-,33+,36+,37+,38+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H60O8
Molecular Weight 644.43
AlogP 6.24
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 15.0
Polar Surface Area 130.36
Heavy Atoms 46.0

Cross References

Resources Reference
CAS NUMBER 76663-53-1
NORMAN SUSDAT
PubChem 463007
ChemSpider 34525839.0
CONTENTS