Basic information
- CAS
97850-04-9- Standard SMILES
COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@@H]([C@@H](C)O)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O4)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)CC(C)C)C3(C)C- InChIKey
JEHAMBABWZFXRB-AFTDOUJASA-N- Molecular formula
- C44H66O17
- Average molar mass
- 867 g/mol
- Monoisotopic mass
- 866.43000063
Overview
Bryostatin 5 has been reported in Lissodendoryx isodictyalis, Amathia convoluta, and other organisms with data available.
Names & identifiers
- Preferred name
- Bryostatin 5
- IUPAC
- [(1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] 3-methylbutanoate
Names & synonyms
Bryostatin 5RefChem:917668Bryostatin 1, 20-O-acetyl-7-O-deacetyl-20-O-de(1-oxo-2,4-octadienyl)-7-O-(3-methyl-1-oxobutyl)-((1S,3S,5Z,7R,8E,12S,13E,17R,21R,23R,25S)-12-acetyloxy-1,21-dihydroxy-17-((1R)-1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo(21.3.1.13,7.111,15)nonacos-8-en-25-yl) butanoate((1S,3S,5E,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-acetyloxy-1,11,21-trihydroxy-17-((1R)-1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo(21.3.1.13,7.111,15)nonacos-8-en-25-yl) 3-methylbutanoate97850-04-9
Database identifiers
- CAS
97850-04-9- PubChem CID
- 6512596
- ChEMBL
CHEMBL499692
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 240 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 11
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,700
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Butanoic acid, 3-methyl-, (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-12-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Related reactions
0 records
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Compound notes
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