Basic information
- Standard SMILES
CCC[C@@H]1C[C@H](OC)C[C@H](C)C[C@@H]2C[C@@H](OC(=O)/C=C\CCc3coc(/C=C\CNC(=O)OC)n3)C[C@H](CC(=O)O1)O2- InChIKey
YRSJLYCTJWNTMF-NRBUTUAXSA-N- Molecular formula
- C31H46N2O9
- Average molar mass
- 590.7 g/mol
Overview
See also: Neopeltolide (annotation moved to).
Names & identifiers
- Preferred name
- Neopeltolide
- IUPAC
- [(1R,5R,7R,9S,11R,13R)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate
Names & synonyms
NeopeltolideCHEMBL223238SCHEMBL29793495YRSJLYCTJWNTMF-NRBUTUAXSA-N[(1R,5R,7R,9S,11R,13R)-7-methoxy-9-methyl-3-oxo-5-propyl-4,15-dioxabicyclo[9.3.1]pentadecan-13-yl] (Z)-5-[2-[(Z)-3-(methoxycarbonylamino)prop-1-enyl]-1,3-oxazol-4-yl]pent-2-enoate
Database identifiers
- PubChem CID
- 16115403
- ChEMBL
CHEMBL223238- Nikkaji
- J2.448.963I
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 13
- Heavy atoms
- 42
- Formal charge
- 0
- Complexity
- 911
Related reactions
1 records
Compound notes
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