Cas no 153619-26-2 (D-Alanine,N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-6,9,14-trihydroxy-1,11-dimethoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(5S-trans)- (9CI))

D-Alanine,N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-6,9,14-trihydroxy-1,11-dimethoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(5S-trans)- (9CI) structure
153619-26-2 structure
Product Name:D-Alanine,N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-6,9,14-trihydroxy-1,11-dimethoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(5S-trans)- (9CI)
CAS No:153619-26-2
MF:C41H46N2O18
MW:854.8065533638
CID:142236
PubChem ID:5480376
Update Time:2025-04-19

D-Alanine,N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-6,9,14-trihydroxy-1,11-dimethoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(5S-trans)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • D-Alanine,N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-6,9,14-trihydroxy-1,11-dimethoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(5S-trans)- (9CI)
    • (2R)-2-[[(5S,6S)-6,9,14-trihydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenz
    • D-Alanine,N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-6,9,14-trih
    • D-Alanine,N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-6,9,14-trihydroxy-1,11-dimethoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-
    • 153619-26-2
    • D-Alanine, N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-.beta.-D-xylopyranosyl-.beta.-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-6,9,14-trihydroxy-1,11-dimethoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-, (5S-trans)-
    • DTXSID50165370
    • D-Alanine, N-((5-((4,6-dideoxy-4-(methylamino)-3-O-beta-D-xylopyranosyl-beta-D-galactopyranosyl)oxy)-5,6,8,13-tetrahydro-6,9,14-trihydroxy-1,11-dimethoxy-3-methyl-8,13-dioxobenzo(a)naphthacen-2-yl)carbonyl)-, (5S-trans)-
    • (2R)-2-[[(5S,6S)-6,9,14-trihydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-1,11-dimethoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
    • Inchi： 1S/C41H46N2O18/c1-12-7-19-25(36(57-6)22(12)38(53)43-13(2)39(54)55)24-17(10-18-26(32(24)50)29(47)16-8-15(56-5)9-20(44)23(16)28(18)46)30(48)35(19)60-41-34(52)37(27(42-4)14(3)59-41)61-40-33(51)31(49)21(45)11-58-40/h7-10,13-14,21,27,30-31,33-35,37,40-42,44-45,48-52H,11H2,1-6H3,(H,43,53)(H,54,55)/t13-,14-,21-,27+,30+,31+,33-,34-,35+,37+,40+,41+/m1/s1
    • InChI Key： WTCMQVLPIMHJMX-WZQKXEEESA-N
    • SMILES： O1[C@H]([C@@H]([C@H]([C@H]([C@H]1C)NC)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1C2C=C(C)C(C(N[C@@H](C(=O)O)C)=O)=C(C=2C2C(=C3C(C4C=C(C=C(C=4C(C3=CC=2[C@@H]1O)=O)O)OC)=O)O)OC

Computed Properties

  • Exact Mass: 854.274563
  • Monoisotopic Mass: 854.274563
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 10
  • Hydrogen Bond Acceptor Count: 19
  • Heavy Atom Count: 61
  • Rotatable Bond Count: 10
  • Complexity: 1620
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 12
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -2.1
  • Topological Polar Surface Area: 310

Experimental Properties

  • Density: 1.63
  • Boiling Point: 1104.1°C at 760 mmHg
  • Flash Point: 621.5°C
  • Refractive Index: 1.711

D-Alanine,N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-6,9,14-trihydroxy-1,11-dimethoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(5S-trans)- (9CI) Related Literature

Related Categories

153619-26-2 (D-Alanine,N-[[5-[[4,6-dideoxy-4-(methylamino)-3-O-b-D-xylopyranosyl-b-D-galactopyranosyl]oxy]-5,6,8,13-tetrahydro-6,9,14-trihydroxy-1,11-dimethoxy-3-methyl-8,13-dioxobenzo[a]naphthacen-2-yl]carbonyl]-,(5S-trans)- (9CI)) Related Products

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