Cas no 138898-72-3 (Butanedioic acid,mono[[decahydro-2-hydroxy-1,4a-dimethyl-6-methylene-5-[2-(2-oxo-3(2H)-furanylidene)ethyl]-1-naphthalenyl]methyl]ester, [1R-[1a,2a,4aa,5b(E),8ab]]- (9CI))

Butanedioic acid,mono[[decahydro-2-hydroxy-1,4a-dimethyl-6-methylene-5-[2-(2-oxo-3(2H)-furanylidene)ethyl]-1-naphthalenyl]methyl]ester, [1R-[1a,2a,4aa,5b(E),8ab]]- (9CI) structure
138898-72-3 structure
Product Name:Butanedioic acid,mono[[decahydro-2-hydroxy-1,4a-dimethyl-6-methylene-5-[2-(2-oxo-3(2H)-furanylidene)ethyl]-1-naphthalenyl]methyl]ester, [1R-[1a,2a,4aa,5b(E),8ab]]- (9CI)
CAS No:138898-72-3
MF:C24H32O7
MW:432.506688117981
CID:191285
PubChem ID:6438720
Update Time:2025-04-19

Butanedioic acid,mono[[decahydro-2-hydroxy-1,4a-dimethyl-6-methylene-5-[2-(2-oxo-3(2H)-furanylidene)ethyl]-1-naphthalenyl]methyl]ester, [1R-[1a,2a,4aa,5b(E),8ab]]- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Butanedioic acid,mono[[decahydro-2-hydroxy-1,4a-dimethyl-6-methylene-5-[2-(2-oxo-3(2H)-furanylidene)ethyl]-1-naphthalenyl]methyl]ester, [1R-[1a,2a,4aa,5b(E),8ab]]- (9CI)
    • 4-[[(1R,2R,4aS,5S,8aS)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-4-oxobutanoic acid
    • Butanedioic acid,mono[[decahydro-2-hydroxy-1,4a-dimethyl-6-methylene-5-[2-(2-oxo-3(2H)-furanylidene)ethyl]-1-naphthalenyl]met
    • (2R,5S,6S,10S,12E)-17-[(3-carboxypropanoyl)oxy]-2-hydroxy-20-oxo-9,19-didehydro-5,6,7,8,9,10,11-octahydro-20:5,10-dicycloretinal
    • 5-Dasm
    • Butanedioic acid, mono((decahydro-2-hydroxy-1,4a-dimethyl-6-methylene-5-(2-(2-oxo-3(2H)-furanylidene)ethyl)-1-naphthalenyl)methyl) ester, (1R-(1alpha,2alpha,4aalpha,5beta(E),8abeta))-
    • Dehydroandrographolide 5-succinic acid monoester
    • 138898-72-3
    • Inchi： 1S/C24H32O7/c1-15-4-7-18-23(2,17(15)6-5-16-11-13-30-22(16)29)12-10-19(25)24(18,3)14-31-21(28)9-8-20(26)27/h5,11,13,17-19,25H,1,4,6-10,12,14H2,2-3H3,(H,26,27)/b16-5+/t17-,18-,19+,23-,24-/m0/s1
    • InChI Key： IRPQVWMDMBITLK-VOFHXWKDSA-N
    • SMILES： O[C@@H]1CC[C@@]2(C)[C@@H](C/C=C3/C(=O)OC=C/3)C(=C)CC[C@@H]2[C@]1(C)COC(CCC(=O)O)=O

Computed Properties

  • Exact Mass: 432.214803
  • Monoisotopic Mass: 432.214803
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 31
  • Rotatable Bond Count: 8
  • Complexity: 826
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 2.8
  • Topological Polar Surface Area: 110

Experimental Properties

  • Density: 1.24
  • Boiling Point: 622.1°Cat760mmHg
  • Flash Point: 209.5°C
  • Refractive Index: 1.563

Butanedioic acid,mono[[decahydro-2-hydroxy-1,4a-dimethyl-6-methylene-5-[2-(2-oxo-3(2H)-furanylidene)ethyl]-1-naphthalenyl]methyl]ester, [1R-[1a,2a,4aa,5b(E),8ab]]- (9CI) Related Literature

138898-72-3 (Butanedioic acid,mono[[decahydro-2-hydroxy-1,4a-dimethyl-6-methylene-5-[2-(2-oxo-3(2H)-furanylidene)ethyl]-1-naphthalenyl]methyl]ester, [1R-[1a,2a,4aa,5b(E),8ab]]- (9CI)) Related Products

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