Lantadene C
Basic information
- CAS
88034-27-9- Standard SMILES
CC[C@H](C)C(=O)O[C@@H]1CC(C)(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@]21C(=O)O- InChIKey
KVXZSWTXYDUXID-IXQBYEQGSA-N- Molecular formula
- C35H54O5
- Average molar mass
- 554.8 g/mol
- Monoisotopic mass
- 554.39712482
Overview
Lantadene C has been reported in Combretum sundaicum and Lantana camara with data available.
Names & identifiers
- Preferred name
- Lantadene C
- IUPAC
- (4R,4aS,6aR,6aS,6bR,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(2S)-2-methylbutanoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
- English name
- lantadene C
- Molecular formula
- C35H54O5
- Molecular weight
- 554.81
Names & synonyms
Lantadene CDihydrolantadene A88034-27-9(4R,4aS,6aR,6aS,6bR,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(2S)-2-methylbutanoyl]oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid22 beta-2-methylbutanoyloxy-3-oxoolean-12-en-28-oic acidOlean-12-en-28-oic acid, 22-(2-methyl-1-oxobutoxy)-3-oxo-, (22beta(S))-(4R,4aS,6aR,6aS,6bR,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-4-((2S)-2-methylbutanoyl)oxy-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acidRefChem:15231122beta-2-Methylbutanoyloxy-3-oxoolean-12-en-28-oic acidDTXSID201007916NS0009378822-[(2-Methylbutanoyl)oxy]-3-oxoolean-12-en-28-oic acid
Show more names
22β-[(2-Methyl-1-oxobutyl)oxy]-3-oxoolean-12-en-28-oic acidOlean-12-en-28-oic acid, 22-[(2S)-2-methyl-1-oxobutoxy]-3-oxo-, (22β)-
(5xi)-22beta-{[(2S)-2-Methylbutanoyl]oxy}-3-oxo-18alpha-olean-12-en-28-oic acid
Properties
Computed structural properties
- XLogP
- 8
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 1,130
Physicochemical properties
- Boiling point
- 620.3 · 620.3±55.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- pka
- 4.12 · 4.12±0.70(Predicted)
Chemistry & industry
Applications
DescriptionLantadene C is a hepatotoxicant from Lantana camara var. aculeata.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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