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(1S,6R,13S)-16,17-dimethoxy-6-(3-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}prop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
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ChemBase ID:
200751
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Molecular Formular:
C34H40O16
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Molecular Mass:
704.6718
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Monoisotopic Mass:
704.2316352
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SMILES and InChIs
SMILES:
c12c(C(=O)[C@H]3c4c(OC[C@H]3O2)cc(c(c4)OC)OC)ccc2c1C[C@@H](O2)C(=C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O
Canonical SMILES:
COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)CO[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C34H40O16/c1-13(9-45-34-31(41)29(39)28(38)24(50-34)12-47-33-30(40)27(37)17(35)10-46-33)19-7-16-18(48-19)5-4-14-26(36)25-15-6-21(42-2)22(43-3)8-20(15)44-11-23(25)49-32(14)16/h4-6,8,17,19,23-25,27-31,33-35,37-41H,1,7,9-12H2,2-3H3/t17-,19+,23+,24-,25-,27-,28+,29-,30+,31+,33-,34+/m0/s1
InChIKey:
CMQOKNQYLSMKJC-PKOFWXKUSA-N
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Cite this record
CBID:200751 http://www.chembase.cn/molecule-200751.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,6R,13S)-16,17-dimethoxy-6-(3-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}prop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
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IUPAC Traditional name
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(1S,6R,13S)-16,17-dimethoxy-6-(3-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}prop-1-en-2-yl)-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
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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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11.560152
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H Acceptors
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16
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H Donor
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6
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LogD (pH = 5.5)
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-0.87193006
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LogD (pH = 7.4)
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-0.8719597
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Log P
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-0.8719297
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Molar Refractivity
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166.3511 cm3
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Polarizability
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66.74904 Å3
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Polar Surface Area
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221.52 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
Product Information
Bioassay(PubChem)
Classification
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Genuine Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent