chempirical

Lupenone

C30H48OCAS 1617-70-5424.71 g/mol

Open in Covalent MOL file
O
AlkeneKetone

Properties

Molecular formula
C30H48O
Molar mass
424.71 g/mol
Exact mass
424.3705 Da
Density
1.115 g/mL (at 18 °C)
Melting point
170 °C
logP
8.23Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1
Stereocentres
R, R, R, R, R, R, R, R, Rin SMILES atom order

Identifiers

CAS number
1617-70-5
SMILES
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey
GRBHNQFQFHLCHO-BHMAJAPKSA-N
InChI
InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • Lup-20(29)-en-3-one
  • Lup-20(30)-en-3-one
  • 9H-Cyclopenta[a]chrysene, lup-20(29)-en-3-one deriv.
  • NSC 281807
  • Lupine ketene

Work with Lupenone

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

(+)-Betulonic acid4481-62-376 % similar Lupeol545-47-165 % similar Betulinic acid472-15-154 % similar Betulinicaldehyde13159-28-951 % similar Betulin473-98-350 % similar Betulin diacetate1721-69-347 % similar Bevirimat174022-42-546 % similar Taraxasteryl acetate6426-43-345 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook