Basic information
- CAS
13017-11-3- Standard SMILES
C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]31)OC2=O- InChIKey
WIQOUTANBFOBPB-PLJDJVMKSA-N- Molecular formula
- C19H20O7
- Average molar mass
- 360.4 g/mol
- Monoisotopic mass
- 360.12090297
Overview
See also: Elephantopin (annotation moved to).
Names & identifiers
- Preferred name
- Elephantoin
- IUPAC
- [(1R,3R,5S,6S,10R,11S)-3-methyl-9-methylidene-8,14-dioxo-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-en-11-yl] 2-methylprop-2-enoate
Names & synonyms
ElephantoinNSC 100046NSC 292206NSC100046Elephantopinolide JUNII-4W3GHK54A3CHEMBL4085823SCHEMBL303502102-Propenoic acid, 2-methyl-, (1aR,3R,8S,8aR,11aS,11bR)-1a,2,3,7,8,8a,9,10,11a,11b-decahydro-1a-methyl-9-methylene-5,10-dioxo-5H-3,6-methenofuro[2,3-f]oxireno[d]oxacycloundecin-8-yl esterLMPR0103090027Germacra-1(10),11(13)-diene-12,14-dioic acid, 4,5-alpha-epoxy-2-beta,6-alpha,8-alpha-trihydroxy-, 12,6:14,2-dilactone, methacrylate(methyl-methylene-dioxo-[?]yl) 2-methylprop-2-enoate
Show more names
(1aS,1bS,4aR,5S,10R,11aR)-11a-Methyl-4-methylidene-3,8-dioxodecahydro-8H-10,7-(metheno)furo[2,3-f]oxireno[d]oxacycloundecin-5-yl 2-methylprop-2-enoate
Database identifiers
- CAS
13017-11-3- PubChem CID
- 73409
- DTXSID
DTXSID20875136- ChEMBL
CHEMBL4085823
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 91.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 779
Experimental & physicochemical properties
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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