Cas no 89808-50-4 (Esculentoside D)

Esculentoside D structure
Esculentoside D structure
Product Name:Esculentoside D
CAS No:89808-50-4
MF:C37H58O12
MW:694.849233150482
CID:1124033
PubChem ID:102004522
Update Time:2025-04-20

Esculentoside D Chemical and Physical Properties

Names and Identifiers

    • Esculentoside D
    • Phytolaccagenin 3-glucoside
    • 3-O-(beta-D-Glucopyranosyl)phytolaccagenin
    • 89808-50-4
    • AKOS040734130
    • FS-9598
    • (2S,4aR,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-(methoxycarbonyl)-2,6a,6b,9,12a-pentamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
    • Inchi： 1S/C37H58O12/c1-32(31(46)47-6)11-13-37(30(44)45)14-12-35(4)19(20(37)15-32)7-8-24-33(2)16-21(40)28(34(3,18-39)23(33)9-10-36(24,35)5)49-29-27(43)26(42)25(41)22(17-38)48-29/h7,20-29,38-43H,8-18H2,1-6H3,(H,44,45)/t20-,21-,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34-,35+,36+,37-/m0/s1
    • InChI Key： OHDFISPWADYJIW-ZKVNBNTASA-N
    • SMILES： O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)[C@H]1[C@H](C[C@@]2(C)[C@@H](CC[C@@]3(C)[C@]4(C)CC[C@@]5(C(=O)O)CC[C@@](C(=O)OC)(C)C[C@H]5C4=CC[C@@H]32)[C@]1(C)CO)O

Computed Properties

  • Exact Mass: 694.39300
  • Monoisotopic Mass: 694.39282728g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 49
  • Rotatable Bond Count: 7
  • Complexity: 1350
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 16
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 2.4
  • Topological Polar Surface Area: 203?2

Experimental Properties

  • Color/Form: White powder
  • Density: 1.35
  • PSA: 203.44000
  • LogP: 2.15410

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