Basic information
- CAS
35467-31-3- Standard SMILES
CS(=O)C[C@](C)(O)[C@H]1OC(=O)C=C2[C@@]13O[C@@H]3C1OC(=O)[C@@]3(C)[C@H]4O[C@H]4C[C@@]2(C)[C@@H]13- InChIKey
SZWRHPLVENMBBZ-MHTREMEFSA-N- Molecular formula
- C20H24O8S
- Average molar mass
- 424.5 g/mol
- Monoisotopic mass
- 424.11918889
Names & identifiers
- Preferred name
- (2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
- IUPAC
- (2R,4S,5R,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfinylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
Names & synonyms
NSC 349949Podolactone B, 1,2-deepoxy-3,16-dideoxy-2,3-epoxy-16-(methylsulfinyl)-, (2beta,3beta,15R)-
Database identifiers
- CAS
35467-31-3- PubChem CID
- 100699
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 931
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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