Glycine, N-((11-(2-amino-2-oxoethoxy)-5-((6-deoxy-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-

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Basic information

CAS: 153619-39-7
Standard SMILES: Cc1cc2c(c(O)c1C(=O)NCC(=O)O)-c1c(cc3c(c1O)C(=O)c1cc(OCC(N)=O)cc(O)c1C3=O)[C@H](O)[C@H]2O[C@@H]1O[C@H](C)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
InChIKey: XSNMEHNJCANNHC-VXZZRRSRSA-N
Molecular formula: C39H40N2O20
Average molar mass: 856.7 g/mol
Monoisotopic mass: 856.21744167

Names & identifiers

Preferred name: Glycine, N-((11-(2-amino-2-oxoethoxy)-5-((6-deoxy-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-
IUPAC: 2-[[(5S,6S)-11-(2-amino-2-oxoethoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid

Names & synonyms

153619-39-7Glycine, N-((11-(2-amino-2-oxoethoxy)-5-((6-deoxy-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-DTXSID90165379[(5S,6S)-11-(2-Amino-2-oxoethoxy)-5-{[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboxamido]acetic acid2-[[(5S,6S)-11-(2-amino-2-oxo-ethoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acidGlycine, N-[[11-(2-amino-2-oxoethoxy)-5-[(6-deoxy-3-O-.beta.-D-xylopyranosyl-.beta.-D-galactopyranosyl)oxy]-5,6,8,13-tetrahydro-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-, (5S-trans)-

Database identifiers

CAS: 153619-39-7

Properties

Computed structural properties

XLogP: -1.3
Topological polar surface area: 372 Å²
Hydrogen bond donors: 12
Hydrogen bond acceptors: 20
Rotatable bonds: 10
Heavy atoms: 61
Formal charge: 0
Complexity: 1,670

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