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83889-80-9 | (2s,4s,4as,6r,8ar)-6-(hydroxymethyl)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]decahydronaphthalen-2-ol
CAS No: 83889-80-9 Catalog No: AG005408 MDL No:
Product Description
Catalog Number:
AG005408
Chemical Name:
(2s,4s,4as,6r,8ar)-6-(hydroxymethyl)-4-[2-hydroxy-4-(2-methyloctan-2-yl)phenyl]decahydronaphthalen-2-ol
CAS Number:
83889-80-9
Molecular Formula:
C26H42O3
Molecular Weight:
402.6099
IUPAC Name:
2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-methoxy-1-benzofuran-3-one
InChI:
InChI=1S/C16H14O6/c1-21-12-6-11(18)7-13-14(12)15(19)16(20,22-13)8-9-2-4-10(17)5-3-9/h2-7,17-18,20H,8H2,1H3
InChI Key:
IQTGAKWQIFFPQX-UHFFFAOYSA-N
SMILES:
CCCCCCC(c1ccc(c(c1)O)[C@H]1C[C@@H](O)C[C@@H]2[C@@H]1C[C@H](CO)CC2)(C)C
Properties
Complexity:
419
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.079g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
302.282g/mol
Monoisotopic Mass:
302.079g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
96.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Sulfemodin 8-O-beta-D-glucoside, a new sulfated anthraquinone glycoside, and antioxidant phenolic compounds from Rheum emodi. | Journal of natural products 20030801 |
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