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82209-72-1 molecular structure
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3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one

ChemBase ID: 305772
Molecular Formular: C26H40O9
Molecular Mass: 496.5904
Monoisotopic Mass: 496.26723286
SMILES and InChIs

SMILES:
C1[C@H]([C@]([C@@H]2[C@@](C1)([C@@H](C(=C)CC2)CCC1=CCOC1=O)C)(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)O
Canonical SMILES:
OC[C@H]1O[C@@H](OC[C@]2(C)[C@H](O)CC[C@@]3([C@@H]2CCC(=C)[C@H]3CCC2=CCOC2=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C26H40O9/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/h9,16-22,24,27-31H,1,4-8,10-13H2,2-3H3/t16-,17-,18+,19-,20-,21+,22-,24-,25+,26+/m1/s1
InChIKey:
MEEPUSVTMHGIPC-MVGASCEISA-N

Cite this record

CBID:305772 http://www.chembase.cn/molecule-305772.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-decahydronaphthalen-1-yl]ethyl}-2,5-dihydrofuran-2-one
IUPAC Traditional name
3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-1H-naphthalen-1-yl]ethyl}-5H-furan-2-one
Synonyms
14-Deoxyandrographoside
Andropanoside
CAS Number
82209-72-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02369
Data Source Data ID Price
BioBioPha
BBP02369 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.208599  H Acceptors
H Donor LogD (pH = 5.5) 0.96638954 
LogD (pH = 7.4) 0.9663829  Log P 0.96638966 
Molar Refractivity 125.9823 cm3 Polarizability 50.573196 Å3
Polar Surface Area 145.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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