Basic information
- CAS
86900-10-9- Standard SMILES
CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)C(c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)[C@@H](OC(=O)CCl)C[C@@H]13- InChIKey
GFBDUCGTXNWVSJ-OILWHDHASA-N- Molecular formula
- C28H33ClO9
- Average molar mass
- 549 g/mol
- Monoisotopic mass
- 548.1813103
Names & identifiers
- Preferred name
- Epilimonol Chloroacetate
- IUPAC
- [(1R,2R,7S,10R,12S,13S,14R,16S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,17-dioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] 2-chloroacetate
Names & synonyms
Epilimonol chloroacetateDTXSID3031731586900-10-9RefChem:137225DTXCID70268438EPILIMONOL CHLORACETATENSC314318NSC-314318(4aS,6aR,8S,8aS,8bR,9aS,12aS,14aR,14bR)-12-(Furan-3-yl)-6,6,8a,12a-tetramethyl-3,10-dioxotetradecahydro-1H,3H-oxireno[c]pyrano[4'',3'':2',3']furo[3',4':5,6]naphtho[1,2-d]pyran-8-yl chloroacetate
Database identifiers
- CAS
86900-10-9- PubChem CID
- 329786
- DTXSID
DTXSID30317315- ChEMBL
CHEMBL492154
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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