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(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl]-N-ethylhept-5-enamide
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ChemBase ID:
162052
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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:
[C@H]1([C@H]([C@@H](C[C@@H]1O)O)/C=C/[C@@H](CCc1ccccc1)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@@H](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-ZPFRTTICSA-N
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Cite this record
CBID:162052 http://www.chembase.cn/molecule-162052.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-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,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-5-phenylpent-1-en-1-yl]cyclopentyl]-N-ethylhept-5-enamide
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Synonyms
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(5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3R)-3-hydroxy-5-phenyl-1-penten-1-yl]cyclopentyl]-N-ethyl-5-heptenamide
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(15R)-Bimatoprost
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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
Data Source
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Data ID
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Price
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TRC
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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)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent