-
(1R,8S,10S,11S,12S,13S)-13-hydroxy-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one
-
ChemBase ID:
305007
-
Molecular Formular:
C21H27NO7
-
Molecular Mass:
405.44158
-
Monoisotopic Mass:
405.17875221
-
SMILES and InChIs
SMILES:
c1(c(c2c(cc1)[C@@H]1C[C@]34[C@]2(C[C@@H]([C@@H]([C@]3(O1)OC)OC)O)CC(=O)N4C)OC)OC
Canonical SMILES:
CO[C@H]1[C@@H](O)C[C@@]23[C@@]4([C@]1(OC)O[C@@H](C4)c1c3c(OC)c(cc1)OC)N(C)C(=O)C2
InChI:
InChI=1S/C21H27NO7/c1-22-15(24)10-19-8-12(23)18(27-4)21(28-5)20(19,22)9-14(29-21)11-6-7-13(25-2)17(26-3)16(11)19/h6-7,12,14,18,23H,8-10H2,1-5H3/t12-,14-,18-,19+,20-,21+/m0/s1
InChIKey:
OUWUCZBFYDREBB-WYCRWZGLSA-N
-
Cite this record
CBID:305007 http://www.chembase.cn/molecule-305007.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1R,8S,10S,11S,12S,13S)-13-hydroxy-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one
|
|
|
IUPAC Traditional name
|
(1R,8S,10S,11S,12S,13S)-13-hydroxy-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-16-one
|
|
|
Synonyms
|
Dihydrooxoepistephamiersine
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
13.990526
|
H Acceptors
|
7
|
H Donor
|
1
|
LogD (pH = 5.5)
|
0.26362416
|
LogD (pH = 7.4)
|
0.2636245
|
Log P
|
0.2636246
|
Molar Refractivity
|
101.6035 cm3
|
Polarizability
|
40.390804 Å3
|
Polar Surface Area
|
86.69 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Physical Property
Product Information
Bioassay(PubChem)
Apperance
|
Powder
|
Show
data source
|
|
Purity
|
97.5
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent