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141973-41-3 | 2(5H)-Furanone, 3-[(1E)-2-[(1R,4aS,5R,6R,8aR)-5-[(β-D-glucopyranosyloxy)methyl]decahydro-6-hydroxy-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethenyl]-
CAS No: 141973-41-3 Catalog No: AG001HH9 MDL No:MFCD23103731
Product Description
Catalog Number:
AG001HH9
Chemical Name:
2(5H)-Furanone, 3-[(1E)-2-[(1R,4aS,5R,6R,8aR)-5-[(β-D-glucopyranosyloxy)methyl]decahydro-6-hydroxy-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethenyl]-
CAS Number:
141973-41-3
Molecular Formula:
C26H38O9
Molecular Weight:
494.5745
MDL Number:
MFCD23103731
IUPAC Name:
4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one
InChI:
InChI=1S/C26H38O9/c1-14-4-7-18-25(2,16(14)6-5-15-9-11-33-23(15)32)10-8-19(28)26(18,3)13-34-24-22(31)21(30)20(29)17(12-27)35-24/h5-6,9,16-22,24,27-31H,1,4,7-8,10-13H2,2-3H3/b6-5+/t16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1
InChI Key:
MWGVWTQBNFFGTG-XCMZMCRNSA-N
SMILES:
OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](O)CC[C@@]3([C@@H]2CCC(=C)[C@H]3/C=C/C2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
884
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
1
Exact Mass:
494.252g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
494.581g/mol
Monoisotopic Mass:
494.252g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
Literature
| Title | Journal |
|---|---|
| ent-Labdane diterpenoids from Andrographis paniculata. | Journal of natural products 20060301 |
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