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166322-14-1 | 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, [(2S,3R,4R)-tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-furanyl]methyl ester, (2E)-
CAS No: 166322-14-1 Catalog No: AG001WMX MDL No:MFCD20260810
Product Description
Catalog Number:
AG001WMX
Chemical Name:
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, [(2S,3R,4R)-tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-furanyl]methyl ester, (2E)-
CAS Number:
166322-14-1
Molecular Formula:
C32H36O11
Molecular Weight:
596.6216
MDL Number:
MFCD20260810
IUPAC Name:
[(2S,3R,4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChI:
InChI=1S/C32H36O11/c1-37-24-11-18(6-8-23(24)33)7-9-29(34)42-17-22-21(10-19-12-25(38-2)30(35)26(13-19)39-3)16-43-32(22)20-14-27(40-4)31(36)28(15-20)41-5/h6-9,11-15,21-22,32-33,35-36H,10,16-17H2,1-5H3/b9-7+/t21-,22-,32+/m0/s1
InChI Key:
NTYDMYPTASSNQW-XMFFLOPHSA-N
SMILES:
COc1cc(cc(c1O)OC)[C@H]1OC[C@@H]([C@@H]1COC(=O)/C=C/c1ccc(c(c1)OC)O)Cc1cc(OC)c(c(c1)OC)O
Properties
Complexity:
857
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
1
Exact Mass:
596.226g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
596.629g/mol
Monoisotopic Mass:
596.226g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
Literature
| Title | Journal |
|---|---|
| Neolignans, a coumarinolignan, lignan derivatives, and a chromene: anti-inflammatory constituents from Zanthoxylum avicennae. | Journal of natural products 20080201 |
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