Pavetannin B2

Base Information

• Chemical Name: Pavetannin B2
• CAS No.: 139975-02-3
• Molecular Formula: C45H36 O18
• Molecular Weight: 864.77
• ChEMBL ID: CHEMBL445468
• DSSTox Substance ID: DTXSID501098079
• Metabolomics Workbench ID: 48577
• Wikidata: Q104949868
• Mol file: 139975-02-3.mol

Synonyms:Pavetannin B2;CHEMBL445468;DTXSID501098079;139975-02-3;Epicatechin(2b->7,4b->8)epicatechin(4a->8)epicatechin;Epicatechin-(2beta->7,4beta->8)-epicatechin-(4alpha->8)-epicatechin;(1R,5R,6R,7R,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol;8,14-Methano-2H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-3,5,11,13,15-pentol, 2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-8-yl]-3,4-dihydro-, (2R,3R,4R,8S,14R,15R)-

Chemical Property of Pavetannin B2

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 4
• Exact Mass: 864.19016430
• Heavy Atom Count: 63
• Complexity: 1610

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
• Isomeric SMILES: C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O