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21018-84-8 molecular structure
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(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS)-4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate

ChemBase ID: 125781
Molecular Formular: C29H30O13
Molecular Mass: 586.5407
Monoisotopic Mass: 586.16864102
SMILES and InChIs

SMILES:
O=C1OCC[C@@H]2C1=CO[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1OC(=O)c1c(c3cccc(O)c3)cc(O)cc1O)CO)[C@@H]2C=C
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c(O)cc(cc1c1cccc(c1)O)O
InChI:
InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1
InChIKey:
DBOVHQOUSDWAPQ-WTONXPSSSA-N

Cite this record

CBID:125781 http://www.chembase.cn/molecule-125781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS)-4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate
IUPAC Traditional name
amarogentin
Synonyms
Amarogentin
CAS Number
21018-84-8
PubChem SID
162220128
PubChem CID
115149
CHEBI ID
2622
CHEMBL
451112
Chemspider ID
103033
Wikipedia Title
Amarogentin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.439058  H Acceptors 11 
H Donor LogD (pH = 5.5) 2.7521386 
LogD (pH = 7.4) 2.7147458  Log P 2.7526345 
Molar Refractivity 142.3489 cm3 Polarizability 57.332638 Å3
Polar Surface Area 201.67 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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