Basic information
- CAS
1100821-18-8- Standard SMILES
C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(N)=O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2- InChIKey
KUDPXYYGDAJFNU-OFBLZTNGSA-N- Molecular formula
- C24H28N2O6
- Average molar mass
- 440.5 g/mol
- Monoisotopic mass
- 440.19473662
Overview
Platensimycin B1 is a polycyclic cage that is the benzamide derivative of platensimycin. It is isolated from Streptomyces platensis. It has a role as a metabolite. It is a member of benzamides, a member of resorcinols, a polycyclic cage, a cyclic ether and a cyclic ketone. It is functionally related to a platensimycin.
Names & identifiers
- Preferred name
- Platensimycin B1
- IUPAC
- 3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzamide
Names & synonyms
Platensimycin B1CHEBI:68238DTXSID0011000131100821-18-8Q27136729(1S,3S,4S,5aS,9S,9aR)-N-[3-(Aminocarbonyl)-2,6-dihydroxyphenyl]-1,4,5,8,9,9a-hexahydro-3,9-dimethyl-8-oxo-3H-1,4:3,5a-dimethano-2-benzoxepin-9-propanamide3-({3-[(1S,4aS,6S,7S,9S,9aR)-1,6-dimethyl-2-oxo-1,2,5,6,7,8,9,9a-octahydro-6,9-epoxy-4a,7-methanobenzo[7]annulen-1-yl]propanoyl}amino)-2,4-dihydroxybenzamide3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzamide
Database identifiers
- CAS
1100821-18-8- PubChem CID
- 25111663
- DTXSID
DTXSID001100013- ChEMBL
CHEMBL1773117- ChEBI
CHEBI:68238- Nikkaji
- J2.658.348I
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 139 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 890
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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