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50932-19-9 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-dihydroxyphenyl)prop-2-enoate

ChemBase ID: 305470
Molecular Formular: C24H28O13
Molecular Mass: 524.47132
Monoisotopic Mass: 524.15299096
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)O)O)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)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11-,14-,16-,17-,18+,19-,20+,21+,22+,23+,24-/m1/s1
InChIKey:
MZQXNUBTVLKMLP-QOEJBJAYSA-N

Cite this record

CBID:305470 http://www.chembase.cn/molecule-305470.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-dihydroxyphenyl)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-dihydroxyphenyl)prop-2-enoate
Synonyms
Verminoside
CAS Number
50932-19-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01969
Data Source Data ID Price
BioBioPha
BBP01969 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.208172  H Acceptors 12 
H Donor LogD (pH = 5.5) -1.005128 
LogD (pH = 7.4) -1.0117021  Log P -1.0050435 
Molar Refractivity 120.721 cm3 Polarizability 48.35018 Å3
Polar Surface Area 208.13 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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