Cas no 114317-53-2 (Cycloorbicoside G)

Cycloorbicoside G structure
Cycloorbicoside G structure
Product Name:Cycloorbicoside G
CAS No:114317-53-2
MF:C41H66O14
MW:782.954354763031
CID:147991
PubChem ID:13943263
Update Time:2024-02-29

Cycloorbicoside G Chemical and Physical Properties

Names and Identifiers

    • b-D-Glucopyranoside, (3b,7b,16a,23R,24S)-16,23:16,24-diepoxy-7-hydroxy-3-(b-D-xylopyranosyloxy)-9,19-cyclolanostan-25-yl
    • CycloorbicosideG
    • [(3β,7β,23R,24S)-16β,23:16α,24-Diepoxy-7-hydroxy-3-(β-D-xylopyranosyloxy)-9,19-cyclolanostan-25-yl]β-D-glucopyranoside
    • b-D-Glucopyranoside, (3b,7b,16a,23R,24S)-16,23:16,24-diepoxy-7-hydroxy-3-(b-D-xylopyranosyloxy...
    • Cycloorbicoside G
    • BDBM50176696
    • 114317-53-2
    • CHEMBL372097
    • [(3beta,7beta,23R,24S)-16beta,23:16alpha,24-Diepoxy-7-hydroxy-3-(beta-D-xylopyranosyloxy)-9,19-cyclolanostan-25-yl]beta
    • (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,3S,4S,5S,7R,9S,12R,14S,17R,18R,19R,21R,22S)-5-hydroxy-3,8,8,17,19-pentamethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol
    • Inchi： 1S/C41H66O14/c1-18-12-21-32(36(4,5)55-34-29(49)27(47)26(46)22(14-42)51-34)54-41(53-21)16-38(7)31-19(43)13-23-35(2,3)24(52-33-28(48)25(45)20(44)15-50-33)8-9-39(23)17-40(31,39)11-10-37(38,6)30(18)41/h18-34,42-49H,8-17H2,1-7H3/t18-,19+,20-,21-,22-,23+,24+,25+,26-,27+,28-,29-,30-,31+,32+,33+,34+,37-,38+,39-,40+,41-/m1/s1
    • InChI Key： KTINGOVWVPSKNN-RQRKGEPUSA-N
    • SMILES： O1[C@H]2[C@@H](C(C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@]31C[C@]1(C)[C@@](C)([C@H]3[C@H](C)C2)CC[C@@]23C[C@]42CC[C@@H](C(C)(C)[C@@H]4C[C@@H]([C@H]31)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O

Computed Properties

  • Exact Mass: 782.44525677g/mol
  • Monoisotopic Mass: 782.44525677g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 14
  • Heavy Atom Count: 55
  • Rotatable Bond Count: 6
  • Complexity: 1510
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 22
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 217
  • XLogP3: 1.7

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