(1R,2R,3R,6R,8S,13S,14R,15R,16S,17R)-2,3,15,16-Tetrahydroxy-17-(hydroxymethyl)-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
Basic information
- CAS
105532-18-1- Standard SMILES
CC1=CC(=O)C[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O- InChIKey
GEKZTDPOCIKWAV-PCGPBTBDSA-N- Molecular formula
- C20H26O9
- Average molar mass
- 410.4 g/mol
Names & identifiers
- Preferred name
- (1R,2R,3R,6R,8S,13S,14R,15R,16S,17R)-2,3,15,16-Tetrahydroxy-17-(hydroxymethyl)-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
- IUPAC
- (1R,2R,3R,6R,8S,13S,14R,15R,16S,17R)-2,3,15,16-tetrahydroxy-17-(hydroxymethyl)-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
- English name
- Bruceine H
- Molecular formula
- C20H26O9
- Molecular weight
- 410.41504
Names & synonyms
(1R,2R,3R,6R,8S,13S,14R,15R,16S,17R)-2,3,15,16-Tetrahydroxy-17-(hydroxymethyl)-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dioneBruceine H13,20-Epoxy-11β,12α,14,15β,21-pentahydroxypicras-3-ene-2,16-dione
Database identifiers
- CAS
105532-18-1- Nikkaji
- J39.778D
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 1
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 840
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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