-
(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-1-(morpholin-4-yl)pentan-1-one
-
ChemBase ID:
224728
-
Molecular Formular:
C28H47NO4
-
Molecular Mass:
461.67708
-
Monoisotopic Mass:
461.35050899
-
SMILES and InChIs
SMILES:
[C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@@H]3O)C[C@@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](CCC(=O)N1CCOCC1)C)C
Canonical SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N1CCOCC1)C)C)O)C
InChI:
InChI=1S/C28H47NO4/c1-18(4-7-25(32)29-12-14-33-15-13-29)21-5-6-22-26-23(9-11-28(21,22)3)27(2)10-8-20(30)16-19(27)17-24(26)31/h18-24,26,30-31H,4-17H2,1-3H3/t18-,19+,20-,21-,22+,23+,24+,26+,27+,28-/m1/s1
InChIKey:
PJKUHYRTAURVEQ-QUKDRKDGSA-N
-
Cite this record
CBID:224728 http://www.chembase.cn/molecule-224728.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-1-(morpholin-4-yl)pentan-1-one
|
|
|
IUPAC Traditional name
|
(4R)-4-[(1S,2S,5R,7S,9S,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-1-(morpholin-4-yl)pentan-1-one
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
18.296339
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
3.135212
|
LogD (pH = 7.4)
|
3.1352146
|
Log P
|
3.1352146
|
Molar Refractivity
|
129.9639 cm3
|
Polarizability
|
51.79563 Å3
|
Polar Surface Area
|
70.0 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
|
Derivatives & analogs of Natural Compounds
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent