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Home> Hot Product Listed 4   > 4β,6α,7β-Trihydroxy-19-norkaur-16-en-18-oic acid γ-lactone
14684-37-8 structure

4β,6α,7β-Trihydroxy-19-norkaur-16-en-18-oic acid γ-lactone

Iupac Name:3-[2-[[3-(2-carboxyethyl)-5-[(3-ethyl-4-methyl-5-oxo-1,
2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-
ethyl-3-methyl-5-oxo-1,
2-dihydropyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
CAS No.:14684-37-8
Molecular Weight:592.72566
Molecular Formula:C19H23NO2 (isomer)
Names and Identifiers
Synonyms

4beta,6alpha,7beta-trihydroxy-19-norkaur-16-en-18-oic acid gamma-lactone

Inchi
InChI=1/C33H44N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h26-27,34-35H,7-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)
Canonical Smiles
CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
Properties
Vapour
2.29E-32mmHg at 25°C
Refractive Index
1.592
Reach Info
Computational chemical data
  • Molecular Weight:592.72566g/mol
  • Molecular Formula:C19H23NO2
  • Exact Mass:592.326085
  • Monoisotopic Mass:592.326085
  • Complexity:1160
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:164
  • Heavy Atom Count:43
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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