[6-[6-[[(1S,3R,7R,8S,9S,10R,12R,14E,16R)-7-acetoxy-8-hydroxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] 3-methylbutanoate
Basic information
- CAS
4564-87-8- Standard SMILES
CC(=O)O[C@@H]1CC(=O)O[C@H](C)C[C@@H]2O[C@@H]2/C=C/C(=O)[C@H](C)C[C@H](CC=O)[C@H](OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)C)C2O)[C@H]1O- InChIKey
MPVGIMWVVPNIEM-UIYMBHTDSA-N- Molecular formula
- C41H65NO16
- Average molar mass
- 828 g/mol
- Monoisotopic mass
- 827.43033499
Names & identifiers
- Preferred name
- [6-[6-[[(1S,3R,7R,8S,9S,10R,12R,14E,16R)-7-acetoxy-8-hydroxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] 3-methylbutanoate
- IUPAC
- [6-[6-[[(1S,3R,7R,8S,9S,10R,12R,14E,16R)-7-acetyloxy-8-hydroxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate
- English name
- carbomycin
- Molecular formula
- C42H67NO16
- Molecular weight
- 841.98
Names & synonyms
[6-[6-[[(1S,3R,7R,8S,9S,10R,12R,14E,16R)-7-acetoxy-8-hydroxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] 3-methylbutanoateM 4209Nsc51001NSC 55924MagnaMycinAids012086carbomycinAids-012086Magnamycin aCarboMycin ADeltaMycin A4
Database identifiers
- CAS
4564-87-8- PubChem CID
- 71591758
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 226 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 13
- Heavy atoms
- 58
- Formal charge
- 0
- Complexity
- 1,460
Physicochemical properties
- Melting point
- 214 ° · 214°
- alpha
- 25 · D25 -58.6° (chloroform)
- Boiling point
- 769.45 °C · 769.45°C (rough estimate)
- Density
- 1.1761 · 1.1761 (rough estimate)
- refractive index
- 1.622 · 1.6220 (estimate)
- pka
- 7.2 · pKb 7.2(at 25℃)
- FDA 21 CFR
- 556.11 · 556.110
- FDA UNII
- 3952621 T3O · 3952621T3O
- Toxicity
- 50 i.v · LD50 i.v. in mice: 550 mg/kg (Tanner)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 i.v. in mice: 550 mg/kg (Tanner)
Chemistry & industry
Applications
UsesSixteen-membered-ring macrolite antibiotic complex similar to Leucomycin and Erythromycin, produced by Stroptomyces halstedii.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionAn antibiotic isolated from products of Strepto- myces halstedii when grown in suitable media by the deep-culture method. It inhibits growth of certain gram-positive bacteria such as staphylo- cocci, pneumococci, and hemolytic streptococci.
Related reactions
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Compound notes
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