Glycine, N-((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-dioxo-11-(2-propenyloxy)benzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-

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Basic information

CAS: 153619-37-5
Standard SMILES: C=CCOc1cc(O)c2c(c1)C(=O)c1c(cc3c(c1O)-c1c(cc(C)c(C(=O)NCC(=O)O)c1O)[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]1O)[C@H]3O)C2=O
InChIKey: GZWDUZRQJQYKBI-VRQURLBUSA-N
Molecular formula: C40H41NO19
Average molar mass: 839.7 g/mol
Monoisotopic mass: 839.22727808

Names & identifiers

Preferred name: Glycine, N-((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-dioxo-11-(2-propenyloxy)benzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-
IUPAC: 2-[[(5S,6S)-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-11-prop-2-enoxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid

Names & synonyms

153619-37-5Glycine, N-((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-dioxo-11-(2-propenyloxy)benzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-DTXSID70165377{(5S,6S)-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-11-[(prop-2-en-1-yl)oxy]-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboxamido}acetic acid2-[[(5S,6S)-11-allyloxy-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-[[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-dioxo-11-(2-propenyloxy)benzo[a]naphthacen-2-yl]carbonyl]-, (5S-trans)-

Database identifiers

CAS: 153619-37-5

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 329 Å²
Hydrogen bond donors: 11
Hydrogen bond acceptors: 19
Rotatable bonds: 10
Heavy atoms: 60
Formal charge: 0
Complexity: 1,620

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