3-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-19-oxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-3-oxopropanoic acid
Basic information
- Standard SMILES
COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC(=O)[C@]3(CC[C@]12C)[C@@H]4CC[C@H](OC(=O)CC(=O)O)C5(C)C- InChIKey
KKUFZNIUPBJCLT-XGNWGJOESA-N- Molecular formula
- C34H50O7
- Average molar mass
- 570.8 g/mol
- Monoisotopic mass
- 570.35565394
Names & identifiers
- Preferred name
- 3-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-19-oxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-3-oxopropanoic acid
- IUPAC
- 3-[[(1R,4S,5S,8R,9R,12S,13S,16S)-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-19-oxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]-3-oxopropanoic acid
Names & synonyms
CHEMBL4210267
Database identifiers
- ChEMBL
CHEMBL4210267- Nikkaji
- J3.674.244E
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 99.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,170
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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