Cas no 100938-11-2 (19-Norkaur-16-en-18-oicacid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-b-D-glucopyranosyl]oxy]-, disodiumsalt, (2b,4a,15a)- (9CI))

19-Norkaur-16-en-18-oicacid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-b-D-glucopyranosyl]oxy]-, disodiumsalt, (2b,4a,15a)- (9CI) structure
100938-11-2 structure
Product Name:19-Norkaur-16-en-18-oicacid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-b-D-glucopyranosyl]oxy]-, disodiumsalt, (2b,4a,15a)- (9CI)
CAS No:100938-11-2
MF:C30H44Na2O16S2
MW:770.770310401917
CID:124368
PubChem ID:51346139
Update Time:2025-04-18

19-Norkaur-16-en-18-oicacid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-b-D-glucopyranosyl]oxy]-, disodiumsalt, (2b,4a,15a)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • 19-Norkaur-16-en-18-oicacid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-b-D-glucopyranosyl]oxy]-, disodiumsalt, (2b,4a,15a)- (9CI)
    • 19-Norkaur-16-en-18-oicacid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-b-D-glucopyranosyl]oxy]-, disodiumsalt,
    • ATRACTYLOSIDE
    • Atractyloside Disodium Salt Discontinued
    • ATRACTYLOSIDE SODIUM SALT
    • Atractylic Acid DisodiuM Salt
    • Atractylin SodiuM Salt
    • Atractyloside DisodiuM Salt
    • Atractyloside Disodium Salt nDiscontinued
    • ATRACTYLOSIDE SODIUM
    • Atraotydin
    • GLYCOSIDE
    • SodiuM Atractylate
    • (2beta,4alpha,15alpha)-15-Hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oic acid disodium salt
    • Atractyloside Disodium Salt Discontinued
    • disodium;[(2R,3R,4R,5R,6R)-2-[[(1R,4R,5R,7R,9R,13R,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxyoxan-4-yl] sulfate
    • 100938-11-2
    • Inchi： 1S/C30H46O16S2.2Na/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16-,17-,18-,19-,20-,21?,23-,24+,25-,26+,28-,29-,30-;;/m1../s1
    • InChI Key： NFANIWBAUMYKQE-NXBYREHHSA-L
    • SMILES： S(=O)(=O)([O-])O[C@H]1[C@@H]([C@@H](CO)O[C@H]([C@@H]1OC(CC(C)C)=O)O[C@@H]1C[C@@H](C(=O)O)[C@H]2CC[C@]34[C@H](C(=C)[C@H](CCC3[C@]2(C)C1)C4)O)OS(=O)(=O)[O-].[Na+].[Na+]

Computed Properties

  • Exact Mass: 770.18700
  • Monoisotopic Mass: 770.187
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 16
  • Heavy Atom Count: 50
  • Rotatable Bond Count: 10
  • Complexity: 1440
  • Covalently-Bonded Unit Count: 3
  • Defined Atom Stereocenter Count: 12
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 272A^2

Experimental Properties

  • PSA: 272.14000
  • LogP: 3.14340

19-Norkaur-16-en-18-oicacid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-b-D-glucopyranosyl]oxy]-, disodiumsalt, (2b,4a,15a)- (9CI) Security Information

  • Hazardous Material transportation number：UN 3172
  • Hazard Category Code： 23/24/25
  • Safety Instruction： 36/37/39-45
  • Hazardous Material Identification： T
  • HazardClass：6.1(a)
  • PackingGroup：I
  • Safety Term：6.1(a)
  • Packing Group：I
  • Packing Group：I
  • Hazard Level：6.1(a)

19-Norkaur-16-en-18-oicacid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-b-D-glucopyranosyl]oxy]-, disodiumsalt, (2b,4a,15a)- (9CI) Related Literature

Related Categories

100938-11-2 (19-Norkaur-16-en-18-oicacid, 15-hydroxy-2-[[2-O-(3-methyl-1-oxobutyl)-3,4-di-O-sulfo-b-D-glucopyranosyl]oxy]-, disodiumsalt, (2b,4a,15a)- (9CI)) Related Products

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