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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)oxan-2-yl]methyl acetate
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ChemBase ID:
200774
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Molecular Formular:
C28H32O12
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Molecular Mass:
560.54648
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Monoisotopic Mass:
560.18937646
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SMILES and InChIs
SMILES:
[C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c2c3c(c(=O)oc2cc(c1)C)CCCC3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CC(=O)OC[C@H]1O[C@@H](Oc2cc(C)cc3c2c2CCCCc2c(=O)o3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C28H32O12/c1-13-10-20-23(18-8-6-7-9-19(18)27(33)38-20)21(11-13)39-28-26(37-17(5)32)25(36-16(4)31)24(35-15(3)30)22(40-28)12-34-14(2)29/h10-11,22,24-26,28H,6-9,12H2,1-5H3/t22-,24-,25+,26-,28-/m1/s1
InChIKey:
SMLDASGOAYDLQO-HOZVGSINSA-N
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Cite this record
CBID:200774 http://www.chembase.cn/molecule-200774.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)oxan-2-yl]methyl acetate
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IUPAC Traditional name
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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)oxan-2-yl]methyl acetate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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7
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H Donor
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0
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LogD (pH = 5.5)
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2.6100059
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LogD (pH = 7.4)
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2.6100059
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Log P
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2.6100059
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Molar Refractivity
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133.36 cm3
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Polarizability
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53.81633 Å3
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Polar Surface Area
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149.96 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent