2-[[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Basic information
- CAS
146446-02-8- Standard SMILES
CNC1C(C)OC(OC2c3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)C2O)C(O)C1OC1OC(CO)C(O)C(OS(=O)(=O)O)C1O- InChIKey
RTZKJDOHYVQXGI-UHFFFAOYSA-N- Molecular formula
- C41H46N2O22S
- Average molar mass
- 950.9 g/mol
- Monoisotopic mass
- 950.22629227
Names & identifiers
- Preferred name
- 2-[[5-[4-[3,5-Dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
- IUPAC
- 2-[[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Names & synonyms
2-[[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acidD-Alanine, N-((5-((4,6-dideoxy-4-(methylamino)-3-O-(3-O-sulfo-beta-D-glucopyranosyl)-beta-D-glactopyranosyl)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
146446-02-8- PubChem CID
- 164465
Properties
Computed structural properties
- XLogP
- -2.3
- Topological polar surface area
- 393 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 12
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,910
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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