Cas no 126778-93-6 (Asperosaponin IV)

Asperosaponin IV structure
Asperosaponin IV structure
Product Name:Asperosaponin IV
CAS No:126778-93-6
MF:C49H78O19
MW:971.132237911224
CID:1123943
PubChem ID:102364528
Update Time:2025-04-20

Asperosaponin IV Chemical and Physical Properties

Names and Identifiers

    • Asperosaponin IV
    • Akebiasaponin D 4'-acetate
    • 4'-O-Acetyl-akebia saponin D
    • Asperosaponin Ⅳ
    • 4/'-O-Acetyl-akebia saponin D
    • AKOS040762526
    • 126778-93-6
    • [(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
    • Inchi： 1S/C49H78O19/c1-23(52)64-27-20-63-41(37(58)34(27)55)67-31-11-12-45(4)29(46(31,5)22-51)10-13-48(7)30(45)9-8-24-25-18-44(2,3)14-16-49(25,17-15-47(24,48)6)43(61)68-42-39(60)36(57)33(54)28(66-42)21-62-40-38(59)35(56)32(53)26(19-50)65-40/h8,25-42,50-51,53-60H,9-22H2,1-7H3
    • InChI Key： PTXSSSQCWMXORJ-UHFFFAOYSA-N
    • SMILES： CC(OC1C(O)C(O)C(OC2C(CO)(C)C3CCC4(C5(C(C6C(C(OC7C(O)C(O)C(O)C(COC8C(O)C(O)C(O)C(CO)O8)O7)=O)(CC5)CCC(C)(C)C6)=CCC4C3(C)CC2)C)C)OC1)=O

Computed Properties

  • Exact Mass: 970.51400
  • Monoisotopic Mass: 970.51373025g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 10
  • Hydrogen Bond Acceptor Count: 19
  • Heavy Atom Count: 68
  • Rotatable Bond Count: 12
  • Complexity: 1880
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 23
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.4
  • Topological Polar Surface Area: 301?2

Experimental Properties

  • Color/Form: Powder
  • Density: 1.41±0.1 g/cm3 (20 oC 760 Torr),
  • Solubility: Insuluble (6.7E-4 g/L) (25 oC),
  • PSA: 301.05000
  • LogP: 0.32280

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