Basic information
- CAS
70979-72-5- Standard SMILES
CC(=O)OCC[C@H](CO)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O- InChIKey
BWYUKBCRHDFWFF-SECBINFHSA-N- Molecular formula
- C20H18O9
- Average molar mass
- 402.4 g/mol
- Monoisotopic mass
- 402.09508215
Overview
(3S)-versiconol acetate is an optically active form of versiconol acetate having 3S-configuration.
Names & identifiers
- Preferred name
- 2-((1S)-3-(Acetyloxy)-1-(hydroxymethyl)propyl)-1,3,6,8-tetrahydroxy-9,10-anthracenedione
- IUPAC
- [(3S)-4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)butyl] acetate
Names & synonyms
Versiconol acetateK9TGA2Z1WA70979-72-5CHEBI:71657RefChem:9089559,10-Anthracenedione, 2-(3-(acetyloxy)-1-(hydroxymethyl)propyl)-1,3,6,8-tetrahydroxy-, (-)-2-((1S)-3-(Acetyloxy)-1-(hydroxymethyl)propyl)-1,3,6,8-tetrahydroxy-9,10-anthracenedione(4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)butyl) acetate(3S)-versiconol acetate(3S)-4-hydroxy-3-(1,3,6,8-tetrahydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)butyl acetateUNII-K9TGA2Z1WABRN 2067482
Show more names
CHEBI:72681VERSICONOL ACETATE, (-)-C20506Q271400749,10-ANTHRACENEDIONE, 2-((1S)-3-(ACETYLOXY)-1-(HYDROXYMETHYL)PROPYL)-1,3,6,8-TETRAHYDROXY-9,10-ANTHRACENEDIONE, 2-(3-(ACETYLOXY)-1-(HYDROXYMETHYL)PROPYL)-1,3,6,8-TETRAHYDROXY-, (S)-
Database identifiers
- CAS
70979-72-5- PubChem CID
- 71296147
- ChEBI
CHEBI:72681- UNII
- K9TGA2Z1WA
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 162 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 650
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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