4-Bromopradimicin A
Basic information
- CAS
153619-27-3- Standard SMILES
CN[C@@H]1[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O[C@H]2c3c(Br)c(C)c(C(=O)N[C@H](C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)O[C@@H]1C- InChIKey
ANBZRBNGTMXCMJ-KOIICSSNSA-N- Molecular formula
- C40H43BrN2O18
- Average molar mass
- 919.7 g/mol
- Monoisotopic mass
- 918.16943
Names & identifiers
- Preferred name
- 4-Bromopradimicin A
- IUPAC
- (2R)-2-[[(5S,6S)-4-bromo-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Names & synonyms
4-Bromopradimicin A153619-27-3DTXSID10165371D-Alanine, N-((4-bromo-5-((4,6-dideoxy-4-(methylamino)-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-(2R)-2-[[(5S,6S)-4-bromo-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid(2R)-2-(((5S,6S)-4-bromo-1,6,9,14-tetrahydroxy-5-((2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo(a)tetracene-2-carbonyl)amino)propanoic acidRefChem:98221DTXCID0087862(2R)-2-[(5S,6S)-4-Bromo-1,6,9,14-tetrahydroxy-5-{[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboxamido]propanoic acid(2R)-2-[[(5S,6S)-4-bromo-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acidD-Alanine, N-[[4-bromo-5-[[4,6-dideoxy-4-(methylamino)-3-O-.beta.-D-xylopyranosyl-.beta.-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-, (5S-trans)-
Database identifiers
- CAS
153619-27-3- PubChem CID
- 5480378
- DTXSID
DTXSID10165371- Nikkaji
- J563.636A
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 321 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 9
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,650
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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