Basic information
- CAS
81776-99-0- Standard SMILES
CC(=O)OC1CCC2(C)C(=O)CCC3C=C(C(=O)C3CSc3ccc(Br)cc3)C(O)CC2C1(C)C- InChIKey
AEEXSIDIRGCNTL-UHFFFAOYSA-N- Molecular formula
- C28H35BrO5S
- Average molar mass
- 563.5 g/mol
- Monoisotopic mass
- 562.13886
Names & identifiers
- Preferred name
- [14-[(4-Bromophenyl)sulfanylmethyl]-2-hydroxy-5,5,9-trimethyl-10,15-dioxo-6-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
- IUPAC
- [14-[(4-bromophenyl)sulfanylmethyl]-2-hydroxy-5,5,9-trimethyl-10,15-dioxo-6-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
Names & synonyms
NSC31973281776-99-0DTXSID90317679NSC-3197329-{[(4-Bromophenyl)sulfanyl]methyl}-6-hydroxy-4,4,13a-trimethyl-8,13-dioxotetradecahydro-10,7-(metheno)benzo[11]annulen-3-yl acetate
Database identifiers
- CAS
81776-99-0- PubChem CID
- 330633
- DTXSID
DTXSID90317679
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 877
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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