chempirical

(2β,3β,4α)-2,3-Dihydroxy-27-norolean-13-ene-23,28-dioic acid

C29H44O6CAS 1260-04-4488.67 g/mol

Open in Covalent MOL file
OHOOHOHOOH
AlcoholAlkeneCarboxylic acid

Properties

Molecular formula
C29H44O6
Molar mass
488.67 g/mol
Exact mass
488.3138 Da
Melting point
299–301 °C
logP
5.02Crippen estimate
Polar surface area
115.1 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
2
Stereocentres
S, R, R, S, R, S, R, R, Sin SMILES atom order

Identifiers

CAS number
1260-04-4
SMILES
CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1
InChIKey
VZRKWGPIZJDNHC-LUNVCWBOSA-N
InChI
InChI=1S/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t18-,19-,20-,21+,22-,26-,27+,28-,29+/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • 27-Norolean-13-ene-23,28-dioic acid, 2,3-dihydroxy-, (2β,3β,4α)-
  • 27-Norolean-13-ene-23,28-dioic acid, 2β,3β-dihydroxy-
  • Polygalic acid
  • Senegenic acid

Work with (2β,3β,4α)-2,3-Dihydroxy-27-norolean-13-ene-23,28-dioic 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

Senegenin2469-34-372 % similar Maslinic acid4373-41-547 % similar Arjunolic acid465-00-946 % similar Tenuifolin20183-47-539 % similar Alpha-boswellic acid471-66-936 % similar Oleanolic acid508-02-136 % similar Hederagenin465-99-635 % similar Corosolic acid4547-24-435 % similar

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

Elsewhere

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