Pavetannin C1

Base Information

• Chemical Name: Pavetannin C1
• CAS No.: 88038-15-7
• Molecular Formula: C₆₀H₄₈O₂₄
• Molecular Weight: 1153.03
• DSSTox Substance ID: DTXSID801317155
• Wikidata: Q104403264
• Mol file: 88038-15-7.mol

Synonyms:Pavetannin C1;Pavetannin C 1;CHEBI:180825;DTXSID801317155;88038-15-7;Epicatechin(4b->6)epicatechin(2b->7,4b->8)epicatechin(4b->8)epicatechin;5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol

Chemical Property of Pavetannin C1

Chemical Property:

• PSA: 430.52000
• LogP: 5.69130
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 19
• Hydrogen Bond Acceptor Count: 24
• Rotatable Bond Count: 6
• Exact Mass: 1152.25355239
• Heavy Atom Count: 84
• Complexity: 2280

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=C6C(=C(C(=C7)O)C8C(C(OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O

Technology Process of Pavetannin C1

There total 1 articles about Pavetannin C1 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

C75H60O30 (88057-90-3,100163-71-1) + phenylmethanethiol (100-53-8) → proanthocyanidin A-2 4'-benzylthioether (50562-99-7,114612-76-9,140145-59-1) + (2R,3R,4R)-2,3-cis-3,4-trans-3,5,7,3',4'-pentahydroxy-4-<(2R,3S,4S)-2,3-cis-3,4-trans-3,5,7,3',4'-pentahydroxy-4-benzylthioflavan-8-yl>flavan (68200-27-1) + epicatechin-(2β->O->7, 4β->8)-epicatechin-(4β->8)-catechin (97233-06-2) + C60H48O24 (88038-15-7,100163-70-0)

Guidance literature:

With acetic acid; In ethanol; for 2h; Yield given. Further byproducts given. Yields of byproduct given; Heating;

DOI:10.1248/cpb.33.4338

Reference yield:

C60H48O24 (88038-15-7,100163-70-0) + phenylmethanethiol (100-53-8) → proanthocyanidin A-2 4'-benzylthioether (50562-99-7,114612-76-9,140145-59-1) + C52H42O18S (88038-19-1) + epicatechin-(2β->O->7, 4β->8)-epicatechin-(4β->8)-catechin (97233-06-2) + catechin (154-23-4)

Guidance literature:

With acetic acid; In ethanol; Yield given. Further byproducts given. Yields of byproduct given;

DOI:10.1248/cpb.33.4338

Reference yield:

C60H48O24 (88038-15-7,100163-70-0) + phenylmethanethiol (100-53-8) → proanthocyanidin A-2 4'-benzylthioether (50562-99-7,114612-76-9,140145-59-1) + 4β-benzylthioepicatechin (37064-35-0) + C52H42O18S (88038-19-1) + epicatechin-(2β->O->7, 4β->8)-epicatechin-(4β->8)-catechin (97233-06-2) + catechin (154-23-4)

Guidance literature:

In ethanol; Product distribution; acetic acid;

DOI:10.1248/cpb.33.4338

upstream raw materials:

C₇₅H₆₀O₃₀

phenylmethanethiol

Downstream raw materials:

proanthocyanidin A-2 4'-benzylthioether

cinnamtannin B-1

C₅₂H₄₂O₁₈S

(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1[2H]-benzopyran-3,5,7-triol

Refernces