Basic information
- CAS
150134-47-7- Standard SMILES
COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)N[C@H](CO)C(=O)O)c1O)[C@H](O)[C@H]3O)C2=O- InChIKey
WKKOEIKVBMLJQH-HMCSHOMXSA-N- Molecular formula
- C28H23NO12
- Average molar mass
- 565.5 g/mol
- Monoisotopic mass
- 565.12202517
Names & identifiers
- Preferred name
- (2R)-3-hydroxy-2-[[(5S,6S)-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
- IUPAC
- (2R)-3-hydroxy-2-[[(5S,6S)-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Names & synonyms
BMY-28962BMY 28962150134-47-7D-Serine, N-((5,6,8,13-tetrahydro-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-D-Serine, N-[(5,6,8,13-tetrahydro-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl)carbonyl]-, (5S-trans)-(2R)-3-hydroxy-2-[[(5S,6S)-1,5,6,9,14-pentahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acidDTXSID80164477N-[(5S,6S)-1,5,6,9,14-Pentahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carbonyl]-D-serine
Database identifiers
- CAS
150134-47-7- PubChem CID
- 461580
- DTXSID
DTXSID80164477- Nikkaji
- J533.590F
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 231 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,070
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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