-
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,4S)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl]heptanoate
-
ChemBase ID:
174648
-
Molecular Formular:
C22H38O5
-
Molecular Mass:
382.53412
-
Monoisotopic Mass:
382.27192432
-
SMILES and InChIs
SMILES:
[C@H]1([C@H]([C@@H](CC1=O)O)/C=C/C[C@@](CCCC)(C)O)CCCCCCC(=O)OC
Canonical SMILES:
CCCC[C@@](C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC)(O)C
InChI:
InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22+/m1/s1
InChIKey:
OJLOPKGSLYJEMD-YCVNZHGXSA-N
-
Cite this record
CBID:174648 http://www.chembase.cn/molecule-174648.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(1E,4S)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl]heptanoate
|
|
|
IUPAC Traditional name
|
|
Synonyms
|
(11α,13E)-(+/-)-11,16-Dihydroxy-16-methyl-9-oxoprost-13-en-1-oic Acid Methyl Ester
|
Cytotec
|
Misogon
|
Misoprostil
|
SC 29333
|
Misoprostol, 1% in cellulose
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
14.680623
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
3.857755
|
LogD (pH = 7.4)
|
3.857755
|
Log P
|
3.857755
|
Molar Refractivity
|
107.8798 cm3
|
Polarizability
|
42.359562 Å3
|
Polar Surface Area
|
83.83 Å2
|
Rotatable Bonds
|
14
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Graham, Y., et al.: Lancet, 2, 1277 (1988)
- • Graham, D.Y., et al.: Ann. Int. Med., 119, 257 (1988)
- • Fletcher, H., et al.: Obstet. Gynecol., 83, 244 (1994)
- Searching...Please wait...
PATENTS
PATENTS
PubChem Patent
Google Patent