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71950-67-9 | Thielavin B
CAS No: 71950-67-9 Catalog No: AG005EWF MDL No:
Product Description
Catalog Number:
AG005EWF
Chemical Name:
Thielavin B
CAS Number:
71950-67-9
Molecular Formula:
C26H24O7
Molecular Weight:
448.4646
IUPAC Name:
4-[4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
InChI:
InChI=1S/C31H34O10/c1-12-11-20(32)17(6)24(33)21(12)30(36)40-26-16(5)14(3)23(28(39-10)19(26)8)31(37)41-25-15(4)13(2)22(29(34)35)27(38-9)18(25)7/h11,32-33H,1-10H3,(H,34,35)
InChI Key:
UULGWGARYDGVBM-UHFFFAOYSA-N
SMILES:
COc1c(ccc(c1C)OC(=O)c1ccccc1C)C(=O)Oc1ccc(c(c1C)OC)C=O
Properties
Complexity:
940
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
566.215g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
566.603g/mol
Monoisotopic Mass:
566.215g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7
Literature
| Title | Journal |
|---|---|
| Thielavins as glucose-6-phosphatase (G6Pase) inhibitors: producing strain, fermentation, isolation, structural elucidation and biological activities. | The Journal of antibiotics 20021101 |
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