Soularubinone
Basic information
- CAS
74156-49-3- Standard SMILES
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@]35[C@H]([C@@H](C)[C@H]4O)[C@@H](OC(=O)CC(C)(C)O)C(=O)O[C@@H]5C[C@@H]12- InChIKey
BASHMUPTLJHSQJ-ZGXGNEARSA-N- Molecular formula
- C25H34O10
- Average molar mass
- 494.5 g/mol
- Monoisotopic mass
- 494.21519728
Overview
Soularubinone is a triterpenoid.
Names & identifiers
- Preferred name
- Soularubinone
- IUPAC
- [(1S,4R,5R,6R,7S,8R,11R,13S,17S,18S,19R)-4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] 3-hydroxy-3-methylbutanoate
Names & synonyms
SoularubinonePicras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-(3-hydroxy-3-methyl-1-oxobutoxy)-, (1beta,11beta,12alpha,15beta)-RefChem:18449974156-49-3NSC 318802C08784CHEBI:9208orb2813832TN8375Q27108310
Database identifiers
- CAS
74156-49-3- PubChem CID
- 441809
- ChEMBL
CHEMBL486998- ChEBI
CHEBI:9208- Nikkaji
- J1.650.841A
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 1,020
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…