Cas no 138913-63-0 (Lup-20(30)-en-29-oicacid, 21-hydroxy-3,6-dioxo-, g-lactone, (21a)- (9CI))

Lup-20(30)-en-29-oicacid, 21-hydroxy-3,6-dioxo-, g-lactone, (21a)- (9CI) structure
138913-63-0 structure
Product Name:Lup-20(30)-en-29-oicacid, 21-hydroxy-3,6-dioxo-, g-lactone, (21a)- (9CI)
CAS No:138913-63-0
MF:C30H42O4
MW:466.652089595795
CID:145382
PubChem ID:132187
Update Time:2025-04-19

Lup-20(30)-en-29-oicacid, 21-hydroxy-3,6-dioxo-, g-lactone, (21a)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Lup-20(30)-en-29-oicacid, 21-hydroxy-3,6-dioxo-, g-lactone, (21a)- (9CI)
    • 21,29-epoxylup-20(30)-ene-3,6,29-trione
    • 3,6-Dioxolup-20(29)-en-30,21alpha-olide
    • Lup-20(30)-en-29-oic acid, 29-hydroxy-3,6-dioxo-, gamma-lactone, (21alpha)-
    • Ochraceolide C
    • DTXSID70930249
    • 138913-63-0
    • (1R,2R,5R,10R,11R,14R,15S,16R,22S)-1,2,6,6,10,22-hexamethyl-17-methylidene-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-4,7,18-trione
    • Inchi： 1S/C30H42O4/c1-16-22-19(34-25(16)33)15-27(4)12-13-29(6)17(23(22)27)8-9-20-28(5)11-10-21(32)26(2,3)24(28)18(31)14-30(20,29)7/h17,19-20,22-24H,1,8-15H2,2-7H3/t17-,19?,20-,22-,23+,24+,27+,28-,29-,30-/m1/s1
    • InChI Key： BZYBPXXQSABSLD-RCUGQCPPSA-N
    • SMILES： O1C(C(=C)[C@@H]2C1C[C@]1(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(C(C)(C)[C@@H]5C(C[C@@]34C)=O)=O)[C@H]12)=O

Computed Properties

  • Exact Mass: 466.30831
  • Monoisotopic Mass: 466.30831
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 34
  • Rotatable Bond Count: 0
  • Complexity: 1020
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 60.4
  • XLogP3: 6.1

Experimental Properties

  • Density: 1.15
  • Boiling Point: 586.6°C at 760 mmHg
  • Flash Point: 248°C
  • Refractive Index: 1.558

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