Calicheamicin epsilon
Basic information
- CAS
128050-91-9- Standard SMILES
CCN[C@H]1CO[C@@H](O[C@H]2[C@H](OC3c4ccccc4[C@]4(O)CC(=O)[C@H](NC(=O)OC)C35SCC=C54)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(OC5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC- InChIKey
XXTHLYVEMKYYDA-SOTAPDNVSA-N- Molecular formula
- C54H74IN3O21S2
- Average molar mass
- 1,292.2 g/mol
- Monoisotopic mass
- 1,291.3301
Overview
structure in first source
Names & identifiers
- Preferred name
- Calicheamicin epsilon
- IUPAC
- S-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6S)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(9R,14S)-9-hydroxy-14-(methoxycarbonylamino)-15-oxo-13-thiatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7,10-tetraen-2-yl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
- English name
- calicheamicin epsilon
- Molecular formula
- C54H74IN3O21S2
- Molecular weight
- 1292.21
Names & synonyms
Calicheamicin epsilonClm epsilon128050-91-9RefChem:122952Benzenecarbothioic acid, 4-((6-deoxy-3-O-methyl-alpha-L-mannopyranosyl)oxy)-3-iodo-5,6-dimethoxy-2-methyl-, 4''-ester with methyl (9-((4,6-dideoxy-2-O-(2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranosyl)-4-(((2,6-dideoxy-4-thio-beta-D-ribo-hexopyranosyl)oxy)amino)-beta-D-glucopyranosyl)oxy)-4,9-dihydro-4-hydroxy-11-oxo-2H-4,9a-propanonaphtho(2,3-b)thien-10-yl)carbamate, (4R-(4alpha,9beta,9abeta,10S*))-Calicheamicin epsilon-ISCHEMBL29894336Reaxys ID: 3646895Carbamic acid, N-[(4R,9S,9aS,10S)-9-[[4,6-dideoxy-4-[[[2,6-dideoxy-4-S-[4-[(6-deoxy-3-O-methyl-α-L-mannopyranosyl)oxy]-3-iodo-5,6-dimethoxy-2-methylbenzoyl]-4-thio-β-D-ribo-hexopyranosyl]oxy]amino]-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-β-D-glucopyranosyl]oxy]-4,9-dihyd...
Database identifiers
- CAS
128050-91-9
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 359 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 25
- Rotatable bonds
- 20
- Heavy atoms
- 81
- Formal charge
- 0
- Complexity
- 2,200
Physicochemical properties
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- 9.88 · 9.88±0.60(Predicted)
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Related reactions
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Compound notes
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