(5R,6S,7R,12S,13S,16S,18R)-12,16,18-trihydroxy-7-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-dien-11-one
Basic information
- CAS
157414-01-2- Standard SMILES
CC(C)[C@@H](C)[C@H](O)[C@@H]1CC23CC(=O)[C@]4(O)C(=C2CC[C@@H]3[C@@H]1C)C=C[C@]1(O)C[C@@H](O)CC[C@]41C- InChIKey
MUYUFHKTKLPWIW-OWPLYGPRSA-N- Molecular formula
- C28H42O5
- Average molar mass
- 458.6 g/mol
- Monoisotopic mass
- 458.30322444
Overview
Mer-NF8054X has been reported in Aspergillus with data available.
Names & identifiers
- Preferred name
- (5R,6S,7R,12S,13S,16S,18R)-12,16,18-trihydroxy-7-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-dien-11-one
- IUPAC
- (5R,6S,7R,12S,13S,16S,18R)-12,16,18-trihydroxy-7-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-dien-11-one
Names & synonyms
(5R,6S,7R,12S,13S,16S,18R)-12,16,18-trihydroxy-7-[(1S,2R)-1-hydroxy-2,3-dimethylbutyl]-6,13-dimethylpentacyclo[10.8.0.02,9.05,9.013,18]icosa-1,19-dien-11-oneDTXSID609356673,5,9,23-Tetrahydroxy-18,22-cycloergosta-6,8(14)-dien-11-onetrihydroxy-[(1S,2R)-1-hydroxy-2,3-dimethyl-butyl]-dimethyl-[?]one(13xi,22R,23S)-3beta,5,9,23-Tetrahydroxy-5beta,9beta,17alpha-18,22-cycloergosta-6,8(14)-dien-11-one18,22-Cycloergosta-6,8(14)-dien-11-one, 3,5,9,23-tetrahydroxy-, (3.beta.,5.beta.,9.beta.,13xi,17.alpha.,22R,23S)-
Database identifiers
- CAS
157414-01-2- PubChem CID
- 188935
- DTXSID
DTXSID60935667
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 98 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 921
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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