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147714-71-4 molecular structure
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(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

ChemBase ID: 305461
Molecular Formular: C26H32O13
Molecular Mass: 552.52448
Monoisotopic Mass: 552.18429108
SMILES and InChIs

SMILES:
[C@H]12[C@H]([C@@H](OC=C1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@@]1([C@H]([C@H]2OC(=O)/C=C/c2cc(c(cc2)OC)OC)O1)CO
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@H]3OC(=O)/C=C/c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C26H32O13/c1-33-14-5-3-12(9-15(14)34-2)4-6-17(29)37-22-13-7-8-35-24(18(13)26(11-28)23(22)39-26)38-25-21(32)20(31)19(30)16(10-27)36-25/h3-9,13,16,18-25,27-28,30-32H,10-11H2,1-2H3/b6-4+/t13-,16-,18-,19-,20+,21-,22+,23+,24+,25+,26-/m1/s1
InChIKey:
UGUWZDBHHDVSKD-JFBQKNIMSA-N

Cite this record

CBID:305461 http://www.chembase.cn/molecule-305461.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
IUPAC Traditional name
(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
Synonyms
6-O-(3'',4''-Dimethoxycinnamoyl)catalpol
CAS Number
147714-71-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01957
Data Source Data ID Price
BioBioPha
BBP01957 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.203216  H Acceptors 12 
H Donor LogD (pH = 5.5) -0.7132555 
LogD (pH = 7.4) -0.71326226  Log P -0.7132554 
Molar Refractivity 129.6856 cm3 Polarizability 52.119785 Å3
Polar Surface Area 186.13 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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