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(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-{2-[3,4-bis(acetyloxy)phenyl]ethoxy}-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-3-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate
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ChemBase ID:
304686
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Molecular Formular:
C49H56O26
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Molecular Mass:
1060.95334
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Monoisotopic Mass:
1060.30598191
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SMILES and InChIs
SMILES:
[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)/C=C/c1cc(c(cc1)OC(=O)C)OC(=O)C)COC(=O)C
Canonical SMILES:
CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(c(c2)OC(=O)C)OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC(=O)C)OC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C49H56O26/c1-23(50)62-21-39-42(68-29(7)56)44(69-30(8)57)47(71-32(10)59)49(73-39)75-45-43(74-41(60)16-13-33-11-14-35(64-25(3)52)37(19-33)66-27(5)54)40(22-63-24(2)51)72-48(46(45)70-31(9)58)61-18-17-34-12-15-36(65-26(4)53)38(20-34)67-28(6)55/h11-16,19-20,39-40,42-49H,17-18,21-22H2,1-10H3/b16-13+/t39-,40-,42-,43-,44+,45+,46-,47-,48-,49+/m1/s1
InChIKey:
LDRYJMGKCCNYBN-NBSQHELQSA-N
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Cite this record
CBID:304686 http://www.chembase.cn/molecule-304686.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-{2-[3,4-bis(acetyloxy)phenyl]ethoxy}-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-3-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate
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IUPAC Traditional name
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(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-{2-[3,4-bis(acetyloxy)phenyl]ethoxy}-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-3-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate
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Synonyms
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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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15
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H Donor
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0
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LogD (pH = 5.5)
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2.062573
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LogD (pH = 7.4)
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2.062573
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Log P
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2.062573
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Molar Refractivity
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241.4618 cm3
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Polarizability
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98.14926 Å3
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Polar Surface Area
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326.22 Å2
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Rotatable Bonds
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32
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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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Powder
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent