Basic information
- Standard SMILES
CC(=O)O[C@H]1C[C@]2(O)C[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C- InChIKey
HZONGTIGNCOSIU-OCOKNRCZSA-N- Molecular formula
- C26H38O10
- Average molar mass
- 510.6 g/mol
- Monoisotopic mass
- 510.2464974
Names & identifiers
- Preferred name
- 9-Dihydro-13-acetyl baccatin III
- IUPAC
- [(1R,3S,4S,7R,9S,10S,11R,12R,15S)-4,12-diacetyloxy-1,9,11-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate
Names & synonyms
9-Dihydro-13-acetyl baccatin III9-DHAB III;13-Acetyl-9-dihydrobaccatin IIISCHEMBL29728531HZONGTIGNCOSIU-OCOKNRCZSA-NAKOS025311437A1-01908
Database identifiers
- PubChem CID
- 71306779
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 149 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,000
Related reactions
1 records
Compound notes
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