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L-Aspartic acid, N-(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)-D-alanyl)-, (5S-trans)-

HCID 3073404
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Basic information

CAS
148676-93-1
Standard SMILES
CNC1C(C)OC(OC2c3cc(C)c(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)O)c(O)c3-c3c(cc4c(c3O)C(=O)c3cc(OC)cc(O)c3C4=O)C2O)C(O)C1OC1OCC(O)C(O)C1O
InChIKey
SINICJVPUVNHIC-UHFFFAOYSA-N
Molecular formula
C44H49N3O21
Average molar mass
955.9 g/mol
Monoisotopic mass
955.28585558

Names & identifiers

Preferred name
L-Aspartic acid, N-(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)-D-alanyl)-, (5S-trans)-
IUPAC
2-[2-[[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]propanoylamino]butanedioic acid

Names & synonyms

L-Aspartyl pradimicin AL-Aspartylpradimicin AL-Aspartic acid, N-(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)-D-alanyl)-, (5S-trans)-148676-93-1

Database identifiers

CAS
148676-93-1
PubChem CID
3073404

Properties

Computed structural properties

XLogP
-3
Topological polar surface area
387 Ų
Hydrogen bond donors
13
Hydrogen bond acceptors
22
Rotatable bonds
13
Heavy atoms
68
Formal charge
0
Complexity
1,900

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