chempirical

Betulinic acid

C30H48O3CAS 472-15-1456.71 g/mol

Open in Covalent MOL file
OHOOH
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

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

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 Taraxasterol1059-14-953 % 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

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