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(1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]-2-(acetyloxy)ethyl acetate
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ChemBase ID:
304459
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Molecular Formular:
C30H48O10
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Molecular Mass:
568.69612
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Monoisotopic Mass:
568.32474774
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SMILES and InChIs
SMILES:
C1[C@H](C([C@@H]2[C@@](C1)([C@H]1C(=C[C@](CC1)([C@H](COC(=O)C)OC(=O)C)C)CC2)C)(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CCC2=C[C@@](CC[C@@H]32)(C)[C@@H](OC(=O)C)COC(=O)C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C30H48O10/c1-16(32)37-15-23(38-17(2)33)29(5)11-9-19-18(13-29)7-8-21-28(3,4)22(10-12-30(19,21)6)40-27-26(36)25(35)24(34)20(14-31)39-27/h13,19-27,31,34-36H,7-12,14-15H2,1-6H3/t19-,20-,21-,22-,23+,24-,25+,26-,27+,29+,30+/m1/s1
InChIKey:
AALUKTCMUIGJEG-PECRXMDHSA-N
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Cite this record
CBID:304459 http://www.chembase.cn/molecule-304459.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]-2-(acetyloxy)ethyl acetate
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IUPAC Traditional name
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(1R)-1-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-(acetyloxy)ethyl acetate
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Synonyms
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15,16-Di-O-acetyldarutoside
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.210548
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H Acceptors
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8
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H Donor
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4
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LogD (pH = 5.5)
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1.7044092
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LogD (pH = 7.4)
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1.7044026
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Log P
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1.7044094
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Molar Refractivity
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143.9415 cm3
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Polarizability
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58.33351 Å3
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Polar Surface Area
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151.98 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Oil
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent