-
4-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2,5-dihydrofuran-2-one
-
ChemBase ID:
305861
-
Molecular Formular:
C30H44O7
-
Molecular Mass:
516.66616
-
Monoisotopic Mass:
516.30870375
-
SMILES and InChIs
SMILES:
C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@]3(CC2)[C@@]2([C@](CC1)([C@H](CC2)C1=CC(=O)OC1)C)O3)C)O[C@@H]1O[C@@H]([C@@H]([C@@H](C1)OC)O)C
Canonical SMILES:
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@]24[C@@H]3CC[C@]3([C@]4(O2)CC[C@@H]3C2=CC(=O)OC2)C)C)O[C@@H]([C@@H]1O)C
InChI:
InChI=1S/C30H44O7/c1-17-26(32)22(33-4)15-25(35-17)36-20-6-9-27(2)19(14-20)5-11-29-23(27)8-10-28(3)21(7-12-30(28,29)37-29)18-13-24(31)34-16-18/h13,17,19-23,25-26,32H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22-,23-,25+,26+,27+,28-,29+,30-/m1/s1
InChIKey:
BYZQVAOKDQTHHP-QFUJVLJYSA-N
-
Cite this record
CBID:305861 http://www.chembase.cn/molecule-305861.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
4-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2,5-dihydrofuran-2-one
|
|
|
IUPAC Traditional name
|
|
Synonyms
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
7.181228
|
H Acceptors
|
6
|
H Donor
|
1
|
LogD (pH = 5.5)
|
4.03656
|
LogD (pH = 7.4)
|
3.6222804
|
Log P
|
4.0455046
|
Molar Refractivity
|
135.6147 cm3
|
Polarizability
|
54.83283 Å3
|
Polar Surface Area
|
86.75 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
|
Powder
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent