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164022-75-7 molecular structure
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(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

ChemBase ID: 305334
Molecular Formular: C35H44O17
Molecular Mass: 736.71366
Monoisotopic Mass: 736.25784995
SMILES and InChIs

SMILES:
[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCCc1ccc(c(c1)O)OC)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O)C)OC(=O)/C=C/c1cc(c(cc1)O)OC)CO
Canonical SMILES:
OC[C@H]1O[C@@H](OCCc2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(c(c1)OC)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O)O
InChI:
InChI=1S/C35H44O17/c1-17-28(42)31(48-18(2)37)33(49-19(3)38)35(47-17)52-32-29(43)34(46-13-12-21-7-10-24(44-4)23(40)14-21)50-26(16-36)30(32)51-27(41)11-8-20-6-9-22(39)25(15-20)45-5/h6-11,14-15,17,26,28-36,39-40,42-43H,12-13,16H2,1-5H3/b11-8+/t17-,26+,28-,29+,30+,31+,32+,33+,34+,35-/m0/s1
InChIKey:
FKQAKDVHZLFUIJ-QHQROHLOSA-N

Cite this record

CBID:305334 http://www.chembase.cn/molecule-305334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
IUPAC Traditional name
(2R,3R,4R,5R,6R)-4-{[(2S,3R,4R,5S,6S)-3,4-bis(acetyloxy)-5-hydroxy-6-methyloxan-2-yl]oxy}-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Synonyms
2'',3''-Diacetylmartynoside
Clerodenoside A
CAS Number
164022-75-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01793
Data Source Data ID Price
BioBioPha
BBP01793 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.627362  H Acceptors 14 
H Donor LogD (pH = 5.5) 1.9934322 
LogD (pH = 7.4) 1.9909122  Log P 1.9934644 
Molar Refractivity 175.6707 cm3 Polarizability 70.40428 Å3
Polar Surface Area 235.43 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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