chempirical

Madecassic acid

C30H48O6CAS 18449-41-7504.71 g/mol

Open in Covalent MOL file
OHOOHOHOHOH
AlcoholAlkeneCarboxylic acid

Properties

Molecular formula
C30H48O6
Molar mass
504.71 g/mol
Exact mass
504.3451 Da
Melting point
265–268 °C
logP
4.00Crippen estimate
Polar surface area
118.2 Ų
H-bond donors / acceptors
5 / 5
Rotatable bonds
2
Stereocentres
S, R, S, S, R, R, R, R, R, R, R, R, Sin SMILES atom order

Identifiers

CAS number
18449-41-7
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)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@H]12
InChIKey
PRAUVHZJPXOEIF-AOLYGAPISA-N
InChI
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • Urs-12-en-28-oic acid, 2,3,6,23-tetrahydroxy-, (2α,3β,4α,6β)-
  • Urs-12-en-28-oic acid, 2α,3β,6β,23-tetrahydroxy-
  • Brahmic acid
  • (2α,3β,4α,6β)-2,3,6,23-Tetrahydroxyurs-12-en-28-oic acid
  • 2α,3β,6β,23-Tetrahydroxy-urs-12-en-28-oic acid
  • 6β-Hydroxyasiatic acid
  • NSC 88135
  • CID 12073158

Work with Madecassic 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

Asiatic acid464-92-684 % similar Corosolic acid4547-24-475 % similar Ursolic acid77-52-162 % similar Ursonic acid6246-46-460 % similar Arjunolic acid465-00-958 % similar Madecassoside34540-22-258 % similar 3-O-Acetylursolic acid7372-30-756 % similar Phytolaccagenin1802-12-655 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook