Cas no 7518-23-2 (Araloside B)

Araloside B structure
Araloside B structure
Product Name:Araloside B
CAS No:7518-23-2
MF:C52H82O22
MW:1059.19429922104
CID:2015090
PubChem ID:101600059
Update Time:2025-04-21

Araloside B Chemical and Physical Properties

Names and Identifiers

    • Araloside B
    • 7518-23-2
    • DTXSID601318307
    • (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-bis[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy]-5-hydroxyoxane-2-carboxylic acid
    • (2S,3S,4R,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4-bis(((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy)-5-hydroxyoxane-2-carboxylic acid
    • Inchi： 1S/C52H82O22/c1-47(2)14-16-52(46(66)74-44-36(62)33(59)30(56)24(19-53)69-44)17-15-50(6)22(23(52)18-47)8-9-28-49(5)12-11-29(48(3,4)27(49)10-13-51(28,50)7)70-45-37(63)38(71-42-34(60)31(57)25(20-54)67-42)39(40(73-45)41(64)65)72-43-35(61)32(58)26(21-55)68-43/h8,23-40,42-45,53-63H,9-21H2,1-7H3,(H,64,65)/t23-,24+,25-,26-,27-,28+,29-,30+,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,42-,43-,44-,45+,49-,50+,51+,52-/m0/s1
    • InChI Key： GNGCEHDGLXJQOH-VCGCRSQZSA-N
    • SMILES： O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO)O1)O)O)O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@]4(C)CC[C@@]5(C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](CO)O6)O)O)O)CCC(C)(C)C[C@H]5C4=CC[C@@H]32)C1(C)C

Computed Properties

  • Exact Mass: 1058.52977424g/mol
  • Monoisotopic Mass: 1058.52977424g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 12
  • Hydrogen Bond Acceptor Count: 22
  • Heavy Atom Count: 74
  • Rotatable Bond Count: 13
  • Complexity: 2090
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 26
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.8
  • Topological Polar Surface Area: 351?2

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