Cas no 911217-00-0 (a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl2-O-b-D-glucopyranuronosyl-, monoammoniumsalt, trihydrate (9CI))

a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl2-O-b-D-glucopyranuronosyl-, monoammoniumsalt, trihydrate (9CI) structure
911217-00-0 structure
Product Name:a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl2-O-b-D-glucopyranuronosyl-, monoammoniumsalt, trihydrate (9CI)
CAS No:911217-00-0
MF:C42H71NO19
MW:894.008455514908
CID:803494
PubChem ID:60196433
Update Time:2024-10-26

a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl2-O-b-D-glucopyranuronosyl-, monoammoniumsalt, trihydrate (9CI) Chemical and Physical Properties

Names and Identifiers

    • a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl2-O-b-D-glucopyranuronosyl-, monoammoniumsalt, trihydrate (9CI)
    • a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl2-O-b-D-glucopyranuronosyl-, monoammoniumsalt
    • GLYCYRRHIZIC ACID, AMMONIUM SALT, TRIHYDRATE(RG)
    • GLYCYRRHIZINIC ACID MONOAMMONIUM SALT
    • Glycyrrhizicacidmonoammoniumsalt
    • Glycyrrhizic acid ammonium salt trihydrate
    • 911217-00-0
    • NCGC00256779-01
    • Tox21_302526
    • DTXSID5047243
    • CAS-911217-00-0
    • DTXCID3027243
    • azanium;(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate;trihydrate
    • Ammonium glycyrrhizinate trihydrate
    • Inchi： 1S/C42H62O16.H3N.3H2O/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;;;;/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);1H3;3*1H2/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;;;;/m0..../s1
    • InChI Key： RSPXVECNDMCBGQ-YMYWBCTMSA-N
    • SMILES： C[C@]12[C@@]3(CC[C@]4(CC[C@](C)(C(=O)O)C[C@H]4C3=CC(=O)[C@@H]1[C@]1(CC[C@H](O[C@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)C(C)(C)[C@@H]1CC2)C)C)C.N.O.O.O

Computed Properties

  • Exact Mass: 893.46200
  • Monoisotopic Mass: 893.462
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 12
  • Hydrogen Bond Acceptor Count: 20
  • Heavy Atom Count: 62
  • Rotatable Bond Count: 7
  • Complexity: 1730
  • Covalently-Bonded Unit Count: 5
  • Defined Atom Stereocenter Count: 19
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 271A^2

Experimental Properties

  • PSA: 297.97000
  • LogP: 2.37660

a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl2-O-b-D-glucopyranuronosyl-, monoammoniumsalt, trihydrate (9CI) Related Literature

911217-00-0 (a-D-Glucopyranosiduronic acid, (3b,20b)-20-carboxy-11-oxo-30-norolean-12-en-3-yl2-O-b-D-glucopyranuronosyl-, monoammoniumsalt, trihydrate (9CI)) Related Products

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