chempirical

Lupeol

C30H50OCAS 545-47-1426.73 g/mol

Open in Covalent MOL file
OH
AlcoholAlkene

Properties

Molecular formula
C30H50O
Molar mass
426.73 g/mol
Exact mass
426.3862 Da
Density
0.9457 g/mL (at 18 °C)
Melting point
216 °C
logP
8.02Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1
Stereocentres
R, R, R, R, R, R, S, R, R, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
545-47-1
SMILES
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey
MQYXUWHLBZFQQO-QGTGJCAVSA-N
InChI
InChI=1S/C30H50O/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/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,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

13 names · show all
  • Lup-20(29)-en-3-ol, (3β)-
  • Lup-20(29)-en-3β-ol
  • Monogynol B
  • 1H-Cyclopenta[a]chrysene, lup-20(29)-en-3-ol deriv.
  • (3β)-Lup-20(29)-en-3-ol
  • Fagarasterol
  • Lupenol
  • Clerodol
  • β-Viscol
  • Fagarsterol
  • 3β-Hydroxylup-20(29)-ene
  • (+)-Lupeol
  • NSC 90487

Work with Lupeol

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

Betulin473-98-377 % similar Betulinic acid472-15-176 % similar Betulinicaldehyde13159-28-974 % similar Lupenone1617-70-565 % similar 23-Hydroxybetulinic acid85999-40-262 % similar Betulin diacetate1721-69-353 % similar Bevirimat174022-42-553 % similar (+)-Betulonic acid4481-62-351 % similar

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

Same formula

Shionone10376-48-4 Taraxasterol1059-14-9 (+)-Euphol514-47-6 Beta-amyrin559-70-6 Friedelin559-74-0 Amyrin638-95-9 Lanosterol79-63-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia