chempirical

Isosteviol

C20H30O3CAS 27975-19-5318.46 g/mol

Open in Covalent MOL file
OOHO
Carboxylic acidKetone

Properties

Molecular formula
C20H30O3
Molar mass
318.46 g/mol
Exact mass
318.2195 Da
Melting point
228–230 °C
logP
4.44Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1
Stereocentres
S, R, R, S, S, Rin SMILES atom order

Identifiers

CAS number
27975-19-5
SMILES
C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2
InChIKey
KFVUFODCZDRVSS-XGBBNYNSSA-N
InChI
InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13-,14-,17-,18+,19+,20-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 17-Norkauran-18-oic acid, 13-methyl-16-oxo-, (4α,8β,13β)-
  • 17-Nor-8β,13β-kauran-18-oic acid, 13-methyl-16-oxo-
  • (4α,8β,13β)-13-Methyl-16-oxo-17-norkauran-18-oic acid
  • iso-Steviol
  • Ketoisostevic acid
  • (-)-Isosteviol
  • NSC 231875
  • 1H-2,10a-Ethanophenanthrene-8-carboxylic acid, dodecahydro-2,4b,8-trimethyl-12-oxo-, (2S,4aR,4bS,8R,8aS,10aR)-

Work with Isosteviol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Kaurenoic acid6730-83-258 % similar Steviolbioside41093-60-146 % similar Rebaudioside B58543-17-245 % similar Rubusoside64849-39-437 % similar Dehydroabietic acid1740-19-835 % similar Stevioside57817-89-735 % similar Rebaudioside M1220616-44-335 % similar Rebaudioside G127345-21-535 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Oxymesterone145-12-0 Steviol471-80-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook