(2S)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(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
Basic information
- CAS
131426-58-9- Standard SMILES
CNC1C(C)OC(O[C@H]2c3cc(C)c(C(=O)N[C@@H](CO)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)[C@@H]2O)C(O)C1OC1OCC(O)C(O)C1O- InChIKey
SFXVRNRSRKABOY-COGVIQRPSA-N- Molecular formula
- C40H44N2O19
- Average molar mass
- 856.8 g/mol
- Monoisotopic mass
- 856.25382718
Names & identifiers
- Preferred name
- (2S)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(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
- IUPAC
- (2S)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(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
(2S)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(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(2S)-3-hydroxy-2-[[(5S,6S)-1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(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 acid
Database identifiers
- CAS
131426-58-9- PubChem CID
- 456484
Properties
Computed structural properties
- XLogP
- -2.9
- Topological polar surface area
- 341 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 10
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,620
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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