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144765-80-0 molecular structure
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(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate

ChemBase ID: 304414
Molecular Formular: C45H54O22
Molecular Mass: 946.89706
Monoisotopic Mass: 946.31067337
SMILES and InChIs

SMILES:
[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(c(c1)OC)OC)OC(=O)C)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)/C=C/c1cc(c(cc1)OC(=O)C)OC(=O)C)COC(=O)C
Canonical SMILES:
COc1cc(CCO[C@@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)/C=C/c2ccc(c(c2)OC(=O)C)OC(=O)C)ccc1OC
InChI:
InChI=1S/C45H54O22/c1-22-38(61-26(5)49)40(62-27(6)50)43(64-29(8)52)45(58-22)67-41-39(66-37(53)16-13-30-12-15-33(59-24(3)47)35(20-30)60-25(4)48)36(21-57-23(2)46)65-44(42(41)63-28(7)51)56-18-17-31-11-14-32(54-9)34(19-31)55-10/h11-16,19-20,22,36,38-45H,17-18,21H2,1-10H3/b16-13+/t22-,36+,38-,39+,40+,41-,42+,43+,44+,45-/m0/s1
InChIKey:
MSJUZWZZISHWKL-INWJFIRYSA-N

Cite this record

CBID:304414 http://www.chembase.cn/molecule-304414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate
IUPAC Traditional name
(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-[2-(3,4-dimethoxyphenyl)ethoxy]-4-{[(2S,3R,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate
Synonyms
NPD
Brachynoside heptaacetate
CAS Number
144765-80-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00590
Data Source Data ID Price
BioBioPha
BBP00590 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 14  H Donor
LogD (pH = 5.5) 3.138493  LogD (pH = 7.4) 3.138493 
Log P 3.138493  Molar Refractivity 221.4282 cm3
Polarizability 89.67524 Å3 Polar Surface Area 265.78 Å2
Rotatable Bonds 27  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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PATENTS

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