Betulinic acid

C30H48O3CAS 472-15-1456.71 g/mol

Open in Covalent MOL file
OOHOH
AlcoholAlkeneCarboxylic acid

Properties

Molecular formula
C30H48O3
Molar mass
456.71 g/mol
Exact mass
456.3603 Da
Melting point
303 °C
logP
7.09Crippen estimate
Polar surface area
57.5 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 30 ECHA notifiers. Aggregated from 30 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
472-15-1
SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)O)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
QGJZLNKBHJESQX-FZFNOLFKSA-N
InChI
InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1

Weigh it out

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

Names and synonyms

11 names
  • Lup-20(29)-en-28-oic acid, 3-hydroxy-, (3β)-
  • Mairin
  • Lup-20(29)-en-28-oic acid, 3β-hydroxy-
  • 3aH-Cyclopenta[a]chrysene, lup-20(29)-en-28-oic acid deriv.
  • (3β)-3-Hydroxylup-20(29)-en-28-oic acid
  • Betulic acid
  • 3β-Hydroxylup-20(29)-en-28-oic acid
  • (+)-Betulinic acid
  • β-Betulinic acid
  • NSC 113090
  • Lupatic acid

Work with Betulinic acid

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

23-Hydroxybetulinic acid85999-40-283 % similar Lupeol545-47-176 % similar (+)-Betulonic acid4481-62-371 % similar Bevirimat174022-42-570 % similar Betulinicaldehyde13159-28-969 % similar Betulin473-98-369 % similar Anemoside A3129724-84-154 % similar Lupenone1617-70-554 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Nandrolone laurate26490-31-3 Alpha-Boswellic acid471-66-9 Oleanolic acid508-02-1 Testosterone undecylate5949-44-0 Beta-Boswellic acid631-69-6 Ursolic acid77-52-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia