chempirical

Procyanidin B2

C30H26O12CAS 29106-49-8578.53 g/mol

Open in Covalent MOL file
HOOHOOHHOOHHOOHOOHHOOH
AlcoholEtherPhenol

Properties

Molecular formula
C30H26O12
Molar mass
578.53 g/mol
Exact mass
578.1424 Da
Melting point
197–198 °C (decomposes)
logP
3.00Crippen estimate
Polar surface area
220.8 Ų
H-bond donors / acceptors
10 / 12
Rotatable bonds
3
Stereocentres
R, R, R, R, Rin 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
29106-49-8
SMILES
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey
XFZJEEAOWLFHDH-NFJBMHMQSA-N
InChI
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1

Weigh it out

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

Names and synonyms

8 names
  • [4,8′-Bi-2H-1-benzopyran]-3,3′,5,5′,7,7′-hexol, 2,2′-bis(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-, (2R,2′R,3R,3′R,4R)-
  • [4,8′′-Biflavan]-3,3′,3′′,3′′′,4′,4′′′,5,5′′,7,7′′-decol, stereoisomer
  • [4,8′-Bi-2H-1-benzopyran]-3,3′,5,5′,7,7′-hexol, 2,2′-bis(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro-, [2R-[2α,3α,4β(2′R*,3′R*)]]-
  • (2R,2′R,3R,3′R,4R)-2,2′-Bis(3,4-dihydroxyphenyl)-3,3′,4,4′-tetrahydro[4,8′-bi-2H-1-benzopyran]-3,3′,5,5′,7,7′-hexol
  • Procyanidol B2
  • Proanthocyanidin B2
  • (-)-Epicatechin-(4β→8)-(-)-epicatechin
  • (+)-Procyanidin B2

Work with Procyanidin B2

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Procyanidin B120315-25-7Diastereomer Procyanidin B323567-23-9Diastereomer

Similar compounds

Procyanidin C137064-30-598 % similar Catechin154-23-469 % similar (-)-Catechol18829-70-469 % similar (+)-Epicatechin35323-91-269 % similar Epicatechin490-46-069 % similar Catechin7295-85-469 % similar (+)-Catechin hydrate225937-10-065 % similar (+)-Catechin hydrate88191-48-465 % similar

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

Elsewhere

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