Cas no 64502-82-5 (Rhodirubin B)

Rhodirubin B structure
Rhodirubin B structure
Product Name:Rhodirubin B
CAS No:64502-82-5
MF:C42H55NO15
MW:813.883814096451
CID:514853
PubChem ID:3036665
Update Time:2024-03-01

Rhodirubin B Chemical and Physical Properties

Names and Identifiers

    • 1-Naphthacenecarboxylicacid,2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-(dimethylamino)-4-O-[(2S,5S,6S)-tetrahydro-6-methyl-5-[[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]oxy]-2H-pyran-2-yl]-a-L-lyxo-hexopyranosyl]oxy]-,methyl ester, (1R,2R,4S)-
    • methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,5S,6S)-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,
    • 1-Naphthacenecarboxylicacid,2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7,10-tetrahydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-3-(dimethylamino)-4-O-[[2S-[2a,5b(2R*,5R*,6R*),6b]]-tetrahydro-6-methyl-5-[(tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy]-2H-pyran-2-yl]-a-L-lyxo-hexopyranosyl]oxy]-,methyl ester, [1R-(1a,2b,4b)]-
    • Rhodirubin B
    • Methyl 2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-4-{[2,3,6-trideoxy-3-(dimethylamino)-4-O-{5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}hexopyranosyl]oxy}-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
    • DTXSID80983069
    • 1-Naphthacenecarboxylic acid, 1,2,3,4,6,11-hexahydro-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-4-((2,3,6-trideoxy-3-(dimethylamino)-4-O-((2S-(2-alpha,5-beta(2R*,5R*,6R*),6-beta))-tetrahydro-6-methyl-5-((tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy)-2H-pyran-2-yl)-alpha-L-lyxo-hexopyranosyl)oxy)-, methyl ester, (1R-(1-alpha,2-beta,4-beta))-
    • 64502-82-5
    • Inchi： 1S/C42H55NO15/c1-8-42(51)17-28(32-21(36(42)41(50)52-7)15-22-33(38(32)48)39(49)35-26(46)10-9-25(45)34(35)37(22)47)57-31-16-23(43(5)6)40(20(4)55-31)58-30-14-12-27(19(3)54-30)56-29-13-11-24(44)18(2)53-29/h9-10,15,18-20,23-24,27-31,36,40,44-46,48,51H,8,11-14,16-17H2,1-7H3/t18-,19-,20-,23-,24-,27-,28-,29-,30-,31-,36-,40+,42+/m0/s1
    • InChI Key： VGXIKBCXEHBHIQ-DBKSDKBWSA-N
    • SMILES： O([C@H]1C[C@@H]([C@@H]([C@H](C)O1)O[C@H]1CC[C@@H]([C@H](C)O1)O[C@H]1CC[C@@H]([C@H](C)O1)O)N(C)C)[C@@H]1C2C(=C3C(C4C(=CC=C(C=4C(C3=CC=2[C@@H](C(=O)OC)[C@@](CC)(C1)O)=O)O)O)=O)O

Computed Properties

  • Exact Mass: 813.35717
  • Monoisotopic Mass: 813.35717
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 16
  • Heavy Atom Count: 58
  • Rotatable Bond Count: 10
  • Complexity: 1480
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 13
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 220
  • XLogP3: 5

Experimental Properties

  • Density: 1.42
  • Boiling Point: 889°Cat760mmHg
  • Flash Point: 491.4°C

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