Isodomedin
Basic information
- CAS
39388-61-9- Standard SMILES
C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O- InChIKey
DHKJGTMHEVCMKJ-NWWLGSBGSA-N- Molecular formula
- C22H32O6
- Average molar mass
- 392.5 g/mol
- Monoisotopic mass
- 392.21988874
Overview
Isodomedin is a kaurane diterpenoid.
Names & identifiers
- Preferred name
- Isodomedin
- IUPAC
- [(1R,2R,4R,6S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
Names & synonyms
Isodomedin39388-61-9C09115[(1R,2R,4R,6S,8S,9R,10S,13S,16R)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetateAC1L9C5TCHEBI:6003CHEMBL564759DTXSID309600671,7,14-Trihydroxy-15-oxokaur-16-en-3-yl acetateQ27106976(14R)-1alpha,7alpha,14-Trihydroxy-15-oxo-5beta,8alpha,9beta,10alpha,13alpha-kaur-16-en-3beta-yl acetate
Database identifiers
- CAS
39388-61-9- PubChem CID
- 442045
- DTXSID
DTXSID30960067- ChEMBL
CHEMBL564759- ChEBI
CHEBI:6003- Nikkaji
- J16.501H
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 743
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Related reactions
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Compound notes
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