chempirical

Ursolic acid

C30H48O3CAS 77-52-1456.71 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
284 °C
logP
7.09Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1
Stereocentres
S, R, S, S, R, R, S, R, R, Sin SMILES atom order

Identifiers

CAS number
77-52-1
SMILES
C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey
WCGUUGGRBIKTOS-GPOJBZKASA-N
InChI
InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1

Weigh it out

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

Names and synonyms

15 names · show all
  • Urs-12-en-28-oic acid, 3-hydroxy-, (3β)-
  • Urs-12-en-28-oic acid, 3β-hydroxy-
  • (3β)-3-Hydroxyurs-12-en-28-oic acid
  • Malol
  • Prunol
  • Urson
  • β-Ursolic acid
  • Bungeolic acid
  • (+)-Ursolic acid
  • 3β-Hydroxyurs-12-en-28-oic acid
  • Merotaine
  • NSC 167406
  • NSC 4060
  • Ursolisome
  • Neoage UR

Work with Ursolic 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

Corosolic acid4547-24-476 % similar 3-O-Acetylursolic acid7372-30-775 % similar Amyrin638-95-974 % similar Ursonic acid6246-46-472 % similar Asiatic acid464-92-668 % similar Madecassic acid18449-41-762 % similar Acetyl-β-boswellic acid5968-70-757 % similar Echinocystic acid510-30-556 % similar

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

Same formula

Nandrolone laurate26490-31-3 Alpha-boswellic acid471-66-9 Betulinic acid472-15-1 Oleanolic acid508-02-1 Testosterone undecylate5949-44-0 Beta-boswellic acid631-69-6

Elsewhere

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