(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

Hazards

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

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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

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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 Oleanonic acid17990-42-036 % similar Alpha-Boswellic acid471-66-936 % similar Oleanolic acid508-02-136 % similar Hederagenin465-99-635 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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