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(5Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl]-N-ethylhept-5-enamide
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ChemBase ID:
72669
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Molecular Formular:
C25H37NO4
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Molecular Mass:
415.56558
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Monoisotopic Mass:
415.27225867
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SMILES and InChIs
SMILES:
c1ccc(cc1)CCC(O)/C=C/[C@@H]1[C@H]([C@H](C[C@@H]1O)O)C/C=C\CCCC(=O)NCC
Canonical SMILES:
CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@@H]([C@@H]1/C=C/C(CCc1ccccc1)O)O
InChI:
InChI=1S/C25H37NO4/c1-2-26-25(30)13-9-4-3-8-12-21-22(24(29)18-23(21)28)17-16-20(27)15-14-19-10-6-5-7-11-19/h3,5-8,10-11,16-17,20-24,27-29H,2,4,9,12-15,18H2,1H3,(H,26,30)/b8-3-,17-16+/t20?,21-,22-,23+,24+/m1/s1
InChIKey:
AQOKCDNYWBIDND-GLQITXMVSA-N
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Cite this record
CBID:72669 http://www.chembase.cn/molecule-72669.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(5Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl]-N-ethylhept-5-enamide
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IUPAC Traditional name
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(5Z)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(1E)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl]-N-ethylhept-5-enamide
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.34702
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H Acceptors
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4
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H Donor
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4
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LogD (pH = 5.5)
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2.6292617
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LogD (pH = 7.4)
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2.6292624
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Log P
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2.6292624
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Molar Refractivity
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122.8312 cm3
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Polarizability
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47.097137 Å3
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Polar Surface Area
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89.79 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
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-20°C
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Show
data source
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Salt Data
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Free Base
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Show
data source
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DETAILS
DETAILS
Selleck Chemicals
Selleck Chemicals -
S1407
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Research Area: Cardiovascular Disease Biological Activity: Bimatoprost is a prostaglandin analog used topically (as eye drops) to control the progression of glaucoma and in the management of ocular hypertension. It reduces intraocular pressure (IOP) by increasing the outflow of aqueous fluid from the eyes. It has also been used and prescribed off-label to lengthen eyelashes. [1] |
PATENTS
PATENTS
PubChem Patent
Google Patent