Structure via PubChem · Public domain (PubChem)
Chemical data
- Formula
- C38H44O12
- Molecular weight
- 692.7 g/mol
- IUPAC name
- (E)-4-[(2R,4S,6R,11R,12S,13R,16S,18R,22S)-4-[(E)-3-carboxybut-2-enyl]-3,7,15,19-tetraoxo-11,22-dipentyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.02,8.02,12.04,6.014,20.016,18]docosa-8,14(20)-dien-16-yl]-2-methylbut-2-enoic acid
- SMILES
- CCCCC[C@H]1[C@@H]2[C@@H]3[C@H](OC=C4[C@]3(C(O1)C5=C2C(=O)[C@@]6([C@H](C5=O)O6)C/C=C(\C)/C(=O)O)C(=O)[C@@]7([C@H](C4=O)O7)C/C=C(\C)/C(=O)O)CCCCC
- InChIKey
- DQBVXDMPCDAQGS-MBKAVXJQSA-N
- XLogP
- 3.8
- Polar surface area
- 186 Ų
- H-bond donors
- 2
- H-bond acceptors
- 12
- Formal charge
- 0
via PubChem
Wikidata facts
- Mass
- 692.283276848
Show 4 more facts
- Commons category
- Torreyanic acid
- isomeric SMILES
- CCCCC[C@@H]1OC2C3=C(C(=O)[C@@]4(C/C=C(\C)C(=O)O)O[C@H]4C3=O)[C@H]1[C@@H]1[C@@H](CCCCC)OC=C3C(=O)[C@@H]4O[C@]4(C/C=C(\C)C(=O)O)C(=O)[C@]321
- chemical formula
- C₃₈H₄₄O₁₂
- canonical SMILES
- O=C(O)C(=CCC12OC2C(=O)C3=C(C1=O)C4C(OC3C56C(=O)C7(OC7C(=O)C6=COC(CCCCC)C45)CC=C(C(=O)O)C)CCCCC)C
via Wikidata · CC0