Betulin

C30H50O2CAS 473-98-3442.73 g/mol

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HOOH
AlcoholAlkene

Properties

Molecular formula
C30H50O2
Molar mass
442.73 g/mol
Exact mass
442.3811 Da
Density
0.9777 g/mL (at 16 °C)
Melting point
250 °C
Boiling point
157.8 °C (at 12 Torr)
logP
7.00Crippen estimate
Polar surface area
40.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2
Stereocentres
R, S, R, R, R, R, S, R, R, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 31 ECHA notifiers. Aggregated from 31 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
473-98-3
SMILES
C=C(C)[C@@H]1CC[C@]2(CO)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
FVWJYYTZTCVBKE-ROUWMTJPSA-N
InChI
InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/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

14 names · show all
  • Lup-20(29)-ene-3,28-diol, (3β)-
  • Lup-20(29)-ene-3β,28-diol
  • Lup-20(30)-ene-3β,28-diol
  • 3aH-Cyclopenta[a]chrysene, lup-20(29)-ene-3,28-diol deriv.
  • (3β)-Lup-20(29)-ene-3,28-diol
  • Betuline
  • Betulinol
  • Trochol
  • Betulol
  • 3β,28-Dihydroxylup-20(29)-ene
  • NSC 4644
  • Betulinic alcohol
  • (+)-Betulin
  • 3,28-Dihydroxy-lupeol

Work with Betulin

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

Lupeol545-47-177 % similar Betulinicaldehyde13159-28-970 % similar Betulinic acid472-15-169 % similar 23-Hydroxybetulinic acid85999-40-263 % similar Betulin diacetate1721-69-358 % similar Taraxasterol1059-14-955 % similar Lupenone1617-70-550 % similar Bevirimat174022-42-548 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(+)-Erythrodiol545-48-2 Cholesteryl propionate633-31-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia