Madecassic acid

C30H48O6CAS 18449-41-7504.71 g/mol

Open in Covalent MOL file
OOHOHOHOHOH
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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

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 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