chempirical

Procyanidin B3

C30H26O12CAS 23567-23-9578.53 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
218–220 °C (decomposes)
logP
3.00Crippen estimate
Polar surface area
220.8 Ų
H-bond donors / acceptors
10 / 12
Rotatable bonds
3
Stereocentres
R, S, S, R, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
23567-23-9
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-AVFWISQGSA-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+/m0/s1

Weigh it out

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

Names and synonyms

9 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,3S,3′S,4S)-
  • [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,3β,4α(2′R*,3′S*)]]-
  • (2R,2′R,3S,3′S,4S)-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 B3
  • Proanthocyanidin B3
  • (+)-Catechin-(4α→8)-(+)-catechin
  • Catechin-(4α→8)-catechin
  • (-)-Procyanidin B3

Work with Procyanidin B3

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 B229106-49-8Diastereomer

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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