Cas no 111199-24-7 (Olean-12-ene-28,29-dioicacid, 3-[(2-O-b-D-glucopyranosyl-b-D-xylopyranosyl)oxy]-23-hydroxy-,29-methyl ester, (3b,4a,20b)- (9CI))

Olean-12-ene-28,29-dioicacid, 3-[(2-O-b-D-glucopyranosyl-b-D-xylopyranosyl)oxy]-23-hydroxy-,29-methyl ester, (3b,4a,20b)- (9CI) structure
111199-24-7 structure
Product Name:Olean-12-ene-28,29-dioicacid, 3-[(2-O-b-D-glucopyranosyl-b-D-xylopyranosyl)oxy]-23-hydroxy-,29-methyl ester, (3b,4a,20b)- (9CI)
CAS No:111199-24-7
MF:C42H66O15
MW:810.964455127716
CID:157706
PubChem ID:102010714
Update Time:2025-04-19

Olean-12-ene-28,29-dioicacid, 3-[(2-O-b-D-glucopyranosyl-b-D-xylopyranosyl)oxy]-23-hydroxy-,29-methyl ester, (3b,4a,20b)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Olean-12-ene-28,29-dioicacid, 3-[(2-O-b-D-glucopyranosyl-b-D-xylopyranosyl)oxy]-23-hydroxy-,29-methyl ester, (3b,4a,20b)- (9CI)
    • PhytolaccosideD2
    • Olean-12-ene-28,29-dioicacid, 3-[(2-O-b-D-glucopyranosyl-b-D-xylopyranosyl)oxy]-23-hydroxy-,29-methyl ester, (3b,4a,20b)- (9C
    • DTXSID401104124
    • Olean-12-ene-28,29-dioic acid, 3-[(2-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy]-23-hydroxy-, 29-methyl ester, (3beta,4alpha,20beta)-
    • 111199-24-7
    • Inchi： 1S/C42H66O15/c1-37(36(52)53-6)13-15-42(35(50)51)16-14-40(4)21(22(42)17-37)7-8-26-38(2)11-10-27(39(3,20-44)25(38)9-12-41(26,40)5)56-34-32(28(46)23(45)19-54-34)57-33-31(49)30(48)29(47)24(18-43)55-33/h7,22-34,43-49H,8-20H2,1-6H3,(H,50,51)/t22-,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,37-,38-,39-,40+,41+,42-/m0/s1
    • InChI Key： CTWMGJMDAUJZDO-CMHRVVLOSA-N
    • SMILES： O([C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]1[C@@H]([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)CC[C@@](C(=O)OC)(C)C[C@H]5C4=CC[C@@H]32)[C@]1(C)CO

Computed Properties

  • Exact Mass: 272.08309
  • Monoisotopic Mass: 810.44017139g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 8
  • Hydrogen Bond Acceptor Count: 15
  • Heavy Atom Count: 57
  • Rotatable Bond Count: 9
  • Complexity: 1570
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 19
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.8
  • Topological Polar Surface Area: 242?2

Experimental Properties

  • PSA: 52.54

Olean-12-ene-28,29-dioicacid, 3-[(2-O-b-D-glucopyranosyl-b-D-xylopyranosyl)oxy]-23-hydroxy-,29-methyl ester, (3b,4a,20b)- (9CI) Related Literature

Related Categories

111199-24-7 (Olean-12-ene-28,29-dioicacid, 3-[(2-O-b-D-glucopyranosyl-b-D-xylopyranosyl)oxy]-23-hydroxy-,29-methyl ester, (3b,4a,20b)- (9CI)) Related Products

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