Betulin

C₃₀H₅₀O₂CAS 473-98-3442.73 g/mol

Open in Covalent MOL file

Alcohol Alkene

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 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2
Stereocentres: R, S, R, R, R, R, S, R, R, Rin SMILES atom order

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 Betulin diacetate1721-69-358 % similar Taraxasterol1059-14-955 % similar Lupenone1617-70-550 % similar Bevirimat174022-42-548 % similar (+)-Betulonic acid4481-62-347 % 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