Benanomicin A 4'''-sulfate
Basic information
- CAS
139501-89-6- Standard SMILES
COc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)NC(C)C(=O)[O-])c1O)C(OC1OC(C)C(O)C(OC4OCC(OS(=O)(=O)[O-])C(O)C4O)C1O)C3O)C2=O.[Na+].[Na+]- InChIKey
PJCMYMIMJNJMQX-UHFFFAOYSA-L- Molecular formula
- C39H39NNa2O22S
- Average molar mass
- 951.8 g/mol
- Monoisotopic mass
- 951.14798161
Names & identifiers
- Preferred name
- Benanomicin A 4'''-sulfate
- IUPAC
- disodium;2-[[5-[4-(3,4-dihydroxy-5-sulfonatooxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoate
Names & synonyms
Benanomicin A 4'''-sulfate139501-89-6D-Alanine, N-((5-((6-deoxy-3-O-(4-O-sulfo-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)-, disodium salt, (5S-trans)-RefChem:320993
Database identifiers
- CAS
139501-89-6- PubChem CID
- 3071986
Properties
Computed structural properties
- Topological polar surface area
- 386 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 8
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 1,810
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Compound notes
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