erythromycin A cyclic carbonate L-aspartate
Basic information
- CAS
55171-82-9- Standard SMILES
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)C(O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C.N[C@H](CC(=O)O)C(=O)O- InChIKey
ULTGIAYPXSUURB-ORVCTKOWSA-N- Molecular formula
- C42H72N2O18
- Average molar mass
- 893 g/mol
- Monoisotopic mass
- 892.47801345
Names & identifiers
- Preferred name
- erythromycin A cyclic carbonate L-aspartate
- IUPAC
- (2R)-2-aminobutanedioic acid;(1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
- English name
- Erythromycin A 11,12-carbonate L-aspartate
- Molecular formula
- C38H65NO14.C4H7NO4
- Molecular weight
- 893.027
Names & synonyms
Erythromycin A cyclic carbonate L-aspartate55171-82-9RefChem:137778Erythromycin A 11,12-carbonate L-aspartateKST-1A6109Erythromycin, cyclic 11,12-carbonate, L-aspartate (1:1) (salt)(2R)-2-aminobutanedioic acid;(1R,2R,5R,6S,7S,9R,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
Database identifiers
- CAS
55171-82-9- PubChem CID
- 83971
Properties
Computed structural properties
- Topological polar surface area
- 290 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 10
- Heavy atoms
- 62
- Formal charge
- 0
- Complexity
- 1,430
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Compound notes
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