-
(1R,10S,12R,13E,14R,16S,18R)-13-ethylidene-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl acetate
-
ChemBase ID:
305687
-
Molecular Formular:
C27H32N2O8
-
Molecular Mass:
512.55158
-
Monoisotopic Mass:
512.21586599
-
SMILES and InChIs
SMILES:
c1ccc2c(c1)[C@@]13C(=N2)[C@H]2N4[C@@H](C1)C([C@@H](C2)/C(=C\C)/[C@H]4O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)[C@H]3OC(=O)C
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2/C(=C/C)/[C@@H]3C[C@@H]4N2[C@@H]2C3[C@H]([C@@]3(C2)C4=Nc2c3cccc2)OC(=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1
InChIKey:
OSJPGOJPRNTSHP-ICYIRATMSA-N
-
Cite this record
CBID:305687 http://www.chembase.cn/molecule-305687.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1R,10S,12R,13E,14R,16S,18R)-13-ethylidene-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl acetate
|
|
|
IUPAC Traditional name
|
|
Synonyms
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
12.207969
|
H Acceptors
|
9
|
H Donor
|
4
|
LogD (pH = 5.5)
|
0.5108236
|
LogD (pH = 7.4)
|
0.63522476
|
Log P
|
0.6370798
|
Molar Refractivity
|
130.6771 cm3
|
Polarizability
|
51.354664 Å3
|
Polar Surface Area
|
141.28 Å2
|
Rotatable Bonds
|
5
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
|
Powder
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent