2-BUTENOIC ACID, 2-METHYL-, (1S,7AR)-7-[[(2S)-2-[(1S)-1-(ACETYLOXY)ETHYL]-2,3-DIHYDROXY-3-METHYL-1-OXOBUTOXY]METHYL]-2,3,5,7A-TETRAHYDRO-1H-PYRROLIZIN-1-YL ESTER, (2Z)- (3-ACETYLHELIOSUPINE)

/static/temp/default.svg Search structure
Keyword(s): Natural Toxins
Molecule Category Free-form
EPA CompTox DTXSID401099248

Structure

InChI Key LHYJPODIMQKZHJ-ZEQSJKFYSA-N
Smiles C/C=C(/C)C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@]([C@H](C)OC(=O)C)(C(C)(C)O)O
InChI
InChI=1S/C22H33NO8/c1-7-13(2)19(25)31-17-9-11-23-10-8-16(18(17)23)12-29-20(26)22(28,21(5,6)27)14(3)30-15(4)24/h7-8,14,17-18,27-28H,9-12H2,1-6H3/b13-7-/t14-,17-,18+,22+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H33NO8
Molecular Weight 439.22
AlogP 0.88
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 122.6
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 31514-30-4
NORMAN SUSDAT
PubChem 6442660
ChemSpider 4946724.0
CONTENTS