Basic information
- CAS
135293-24-2- Standard SMILES
CC1=C(C)[C@H]([C@H]2O[C@]3(O)C[C@H]4[C@@H](C[C@H](Cl)C5=CC=CC(=O)[C@@]54C)[C@@H]4CC[C@](O)([C@@H]2C)[C@]43C)OC1=O- InChIKey
KAXRCKJURNMODO-KKTIOXCDSA-N- Molecular formula
- C28H35ClO6
- Average molar mass
- 503 g/mol
- Monoisotopic mass
- 502.2122165
Overview
Jaborochlorodiol has been reported in Jaborosa magellanica with data available.
Names & identifiers
- Preferred name
- Jaborochlorodiol
- IUPAC
- (1S,2R,4S,10R,11S,13R,15S,16R,17S,20S)-4-chloro-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5,7-dien-9-one
Names & synonyms
Jaborochlorodiol135293-24-2(1S,2R,4S,10R,11S,13R,15S,16R,17S,20S)-4-chloro-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5,7-dien-9-oneDTXSID309289456-Chloro-12,17-dihydroxy-12,22:23,26-diepoxyergosta-2,4,24-triene-1,26-dione(22S,23R)-6alpha-Chloro-12alpha,17-dihydroxy-17alpha-12,22:23,26-diepoxyergosta-2,4,24-triene-1,26-dioneErgosta-2,4,24-trien-26-oic acid, 6-chloro-12,22-epoxy-12,17,23-trihydroxy-1-oxo-, gamma-lactone, (6alpha,12alpha,17alpha,22S,23R)-
Database identifiers
- CAS
135293-24-2- PubChem CID
- 178258
- DTXSID
DTXSID30928945
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 1,120
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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