Basic information
- CAS
148763-57-9- Standard SMILES
CCOC(=O)[C@@H](C)NC(=O)c1c(C)cc2c(c1O)-c1c(cc3c(c1O)C(=O)c1cc(OC)cc(O)c1C3=O)[C@H](O)[C@H]2O[C@@H]1O[C@H](C)[C@H](NC)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O- InChIKey
WXUGBLPUHYDDRP-HHSVHMRASA-N- Molecular formula
- C42H48N2O18
- Average molar mass
- 868.8 g/mol
- Monoisotopic mass
- 868.29021269
Names & identifiers
- Preferred name
- D-Alanine, N-((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)-, ethyl ester, (5S-trans)-
- IUPAC
- ethyl (2R)-2-[[(5S,6S)-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]propanoate
Names & synonyms
D-Alanine, N-((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)-, ethyl ester, (5S-trans)-BMY-28754BMY 28754ethyl (2R)-2-[[(5S,6S)-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]propanoate
Database identifiers
- CAS
148763-57-9- PubChem CID
- 460799
- Nikkaji
- J533.618J
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 310 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 11
- Heavy atoms
- 62
- Formal charge
- 0
- Complexity
- 1,640
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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