N-(Cyclohexylcarbonyl)-D-alanine 11-ester with 19-hydroxyansatrienol A (all-xi)-
Basic information
- CAS
178550-61-3- Standard SMILES
COC1\C=C/C=C\C=C/CC(OC(=O)[C@@H](C)NC(=O)C2CCCCC2)C(C)C(O)/C(C)=C\CCC2=C(O)C(=CC(=O)C2=O)NC(=O)C1- InChIKey
HYWXXXJZXNFLKQ-VMVMLMRHSA-N- Molecular formula
- C36H48N2O9
- Average molar mass
- 652.8 g/mol
- Monoisotopic mass
- 652.33598111
Overview
N-[(2R)-1-oxo-1-{[(6Z,8Z,10Z,16Z)-3,15,24-trihydroxy-5-methoxy-14,16-dimethyl-21,22-dioxo-2-azabicyclo[18.3.1]tetracosa-1(23),2,6,8,10,16,20(24)-heptaen-13-yl]oxy}propan-2-yl]cyclohexanecarboximidic acid has been reported in Bacillus with data available.
Names & identifiers
- Preferred name
- N-(Cyclohexylcarbonyl)-D-alanine 11-ester with 19-hydroxyansatrienol A (all-xi)-
- IUPAC
- [(6Z,8Z,10Z,16Z)-15,24-dihydroxy-5-methoxy-14,16-dimethyl-3,21,22-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24)-hexaen-13-yl] (2R)-2-(cyclohexanecarbonylamino)propanoate
- English name
- L-Alanine, N-(cyclohexylcarbonyl)-, (5R,6E,8E,10E,13S,14R,15R,16Z)-15,21-dihydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-6,8,10,16,20,23-hexaen-13-yl ester
- Molecular formula
- C36H48N2O9
- Molecular weight
- 652.77
Names & synonyms
N-(Cyclohexylcarbonyl)-D-alanine 11-ester with 19-hydroxyansatrienol A (all-xi)-D-Alanine, N-(cyclohexylcarbonyl)-, 11-ester with 19-hydroxyansatrienol A, (all-xi)-SCHEMBL29711575L-Alanine, N-(cyclohexylcarbonyl)-, (5R,6E,8E,10E,13S,14R,15R,16Z)-15,21-dihydroxy-5-methoxy-14,16-dimethyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-6,8,10,16,20,23-hexaen-13-yl ester
Database identifiers
- CAS
178550-61-3- PubChem CID
- 6449099
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,360
Physicochemical properties
- Boiling point
- 868.8 · 868.8±65.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 4.5 · 4.50±1.00(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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