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Madecassic acid | 125265-67-0

Product name:Madecassic acid

CAS No:125265-67-0
MF:C30H48O6
MW:504.69852
CID:98471
Names and Identifiers
  • Madecassic acid
  • (2alpha,3beta,4alpha,6beta)-2,3,6,23-Tetrahydroxy-urs-12-en-28-oic acid
  • ASIATIC ACID
  • InChIKey:PRAUVHZJPXOEIF-AOLYGAPISA-N
  • Inchi:InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1
  • SMILES:C[C@@]1([C@]2([H])[C@H](O)C[C@@]3(C)[C@]4(C)CC[C@]5(CC[C@@H](C)[C@H](C)[C@@]5([H])C4=CC[C@]3([H])[C@@]2(C)C[C@@H](O)[C@@H]1O)C(=O)O)CO
Chemical and Physical Properties

Computed Properties

  • Exact Mass: 504.34500
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 6
  • Rotatable Bond Count: 2
  • Monoisotopic Mass: 504.345089
  • Heavy Atom Count: 36
  • Complexity: 963
  • Isotope Atom Count: 0
  • Defined Atom Stereocenter Count: 13
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Covalently-Bonded Unit Count: 1
  • Topological Polar Surface Area: 118

Experimental Properties

  • LogP: 4.00350
  • PSA: 118.22000
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