Lobatin B
Basic information
- CAS
84754-02-9- Standard SMILES
C=C1C(=O)O[C@@H]2/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@H](O)[C@@H](OC(=O)CC(C)C)[C@@H]12- InChIKey
JXMKTEYFXIBRKC-BXRXTLJPSA-N- Molecular formula
- C20H24O7
- Average molar mass
- 376.4 g/mol
- Monoisotopic mass
- 376.1522031
Overview
Lobatin B has been reported in Neurolaena lobata and Asteraceae with data available.
Names & identifiers
- Preferred name
- Lobatin B
- IUPAC
- [(2Z,4R,8S,9S,10R,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 3-methylbutanoate
Names & synonyms
LOBATIN B84754-02-9[(2Z,4R,8S,9S,10R,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 3-methylbutanoate((2Z,4R,8S,9S,10R,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo(9.2.1.04,8)tetradeca-1(13),2-dien-9-yl) 3-methylbutanoateRefChem:153868CHEMBL1172805SCHEMBL31291048Butanoic acid, 3-methyl-, (3aS,4S,5R,6R,10Z,11aR)-2,3,3a,4,5,6,7,11a-octahydro-5-hydroxy-6,10-dimethyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca(b)furan-4-yl ester
Database identifiers
- CAS
84754-02-9- PubChem CID
- 6440752
- ChEMBL
CHEMBL1172805- Nikkaji
- J615.944C
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 775
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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