Structure Database (LMSD)
Common Name
catechin(3',4',5,7-tetraacetate)-3-dodecanoate
Systematic Name
2-(3,4-diacetatephenyl)-3-dodecanoyl-chromane-5,7-diacetate
Synonyms
3D model of catechin(3',4',5,7-tetraacetate)-3-dodecanoate
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Camellia sinensis
(#4442)
Magnoliopsida
(#3398)
Acylated catechin derivatives: inhibitors of DNA polymerase and angiogenesis.,
Front Biosci (Elite Ed), 2011
Front Biosci (Elite Ed), 2011
Pubmed ID:
21622140
DOI:
10.2741/e337
String Representations
InChiKey (Click to copy)
SFKWOJKATULLSM-QWOOXDRHSA-N
InChi (Click to copy)
InChI=1S/C35H44O11/c1-6-7-8-9-10-11-12-13-14-15-34(40)45-33-21-28-30(43-24(4)38)19-27(41-22(2)36)20-31(28)46-35(33)26-16-17-29(42-23(3)37)32(18-26)44-25(5)39/h16-20,33,35H,6-15,21H2,1-5H3/t33-,35+/m0/s1
SMILES (Click to copy)
C1(C=CC(OC(=O)C)=C(OC(=O)C)C=1)[C@@H]1[C@@H](OC(=O)CCCCCCCCCCC)CC2C(OC(=O)C)=CC(OC(=O)C)=CC=2O1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
3
Aromatic Rings
2
Rotatable Bonds
21
Van der Waals Molecular Volume
622.83
Topological Polar Surface Area
142.80
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
11
logP
7.18
Molar Refractivity
167.43
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