-
methyl (1S,4aS,7S,7aS)-1-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
-
ChemBase ID:
304451
-
Molecular Formular:
C26H32O12
-
Molecular Mass:
536.52508
-
Monoisotopic Mass:
536.18937646
-
SMILES and InChIs
SMILES:
[C@H]12[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)/C=C/c1ccc(cc1)O)O)O)[C@](CC2)(O)C
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)CC3)C(=O)OC)[C@@H]([C@H]([C@@H]1OC(=O)/C=C/c1ccc(cc1)O)O)O
InChI:
InChI=1S/C26H32O12/c1-26(33)10-9-15-16(23(32)34-2)12-35-24(19(15)26)38-25-21(31)20(30)22(17(11-27)36-25)37-18(29)8-5-13-3-6-14(28)7-4-13/h3-8,12,15,17,19-22,24-25,27-28,30-31,33H,9-11H2,1-2H3/b8-5+/t15-,17-,19-,20-,21-,22-,24+,25+,26+/m1/s1
InChIKey:
FGEXYXJRRAKWIL-KPFFXFJGSA-N
-
Cite this record
CBID:304451 http://www.chembase.cn/molecule-304451.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
methyl (1S,4aS,7S,7aS)-1-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-7-methyl-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
|
|
|
IUPAC Traditional name
|
methyl (1S,4aS,7S,7aS)-1-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}-7-hydroxy-7-methyl-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate
|
|
|
Synonyms
|
4'-O-trans-p-Coumaroylmussaenoside
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
9.39799
|
H Acceptors
|
10
|
H Donor
|
5
|
LogD (pH = 5.5)
|
1.0698084
|
LogD (pH = 7.4)
|
1.0655472
|
Log P
|
1.069863
|
Molar Refractivity
|
128.8288 cm3
|
Polarizability
|
51.486683 Å3
|
Polar Surface Area
|
181.44 Å2
|
Rotatable Bonds
|
9
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
|
Powder
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent