Cas no 123497-99-4 (Aconitan-14-one,20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]-,(1a,6b,16b)-)

Aconitan-14-one,20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]-,(1a,6b,16b)- structure
123497-99-4 structure
Product Name:Aconitan-14-one,20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]-,(1a,6b,16b)-
CAS No:123497-99-4
MF:C36H46N2O10
MW:666.75785112381
CID:169014
PubChem ID:441711
Update Time:2025-04-19

Aconitan-14-one,20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]-,(1a,6b,16b)- Chemical and Physical Properties

Names and Identifiers

    • Aconitan-14-one,20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]-,(1a,6b,16b)-
    • Aconitan-14-one,20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]-,
    • BARBININE
    • [(1alpha,6beta,10alpha,13alpha,16beta,17xi)-20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-14-oxoaconitan-4-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
    • [(6beta,16beta,17xi)-20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-14-oxoaconitan-4-yl]methyl 2-[(3S)-3-methyl-2,5-d
    • Aconitan-14-one, 7,8-dihydroxy-20-ethyl-4-(((2-(3-methyl-2,5-dioxo-1-pyrrolidinyl)benzoyl)oxy)methyl)-1,6,16-trimethoxy-, (1-alpha,4(S),6-beta,16-beta)-
    • C08662
    • 123497-99-4
    • (20-ethyl-7,8-dihydroxy-1alpha,6beta,16beta-trimethoxy-14-oxoaconitan-4-yl)methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
    • [(1S,2R,3S,5R,6S,8R,9S,13S,16S,17R,18S)-11-Ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
    • Q27105917
    • CHEBI:2992
    • Inchi： 1S/C36H46N2O10/c1-6-37-16-33(17-48-31(42)19-9-7-8-10-22(19)38-25(39)13-18(2)30(38)41)12-11-24(46-4)35-21-14-20-23(45-3)15-34(43,26(21)27(20)40)36(44,32(35)37)29(47-5)28(33)35/h7-10,18,20-21,23-24,26,28-29,32,43-44H,6,11-17H2,1-5H3/t18-,20+,21+,23-,24-,26+,28+,29-,32?,33-,34+,35-,36+/m0/s1
    • InChI Key： VBFGMIUWGBSAGV-UCFHPTPSSA-N
    • SMILES： O[C@@]12[C@H]([C@@H]3[C@@]4(COC(C5=CC=CC=C5N5C(C[C@H](C)C5=O)=O)=O)CC[C@@H]([C@]3([C@@H]3C[C@@H]5[C@H](C[C@]1([C@H]3C5=O)O)OC)C2N(CC)C4)OC)OC

Computed Properties

  • Exact Mass: 666.315
  • Monoisotopic Mass: 666.315
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 48
  • Rotatable Bond Count: 9
  • Complexity: 1410
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 12
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 4
  • XLogP3: 0.3
  • Topological Polar Surface Area: 152?2

Experimental Properties

  • Density: 1.2091 (rough estimate)
  • Boiling Point: 686.12°C (rough estimate)
  • Flash Point: 451.8°C
  • Refractive Index: 1.5300 (estimate)

Aconitan-14-one,20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]-,(1a,6b,16b)- Related Literature

123497-99-4 (Aconitan-14-one,20-ethyl-7,8-dihydroxy-1,6,16-trimethoxy-4-[[[2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoyl]oxy]methyl]-,(1a,6b,16b)-) Related Products

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