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135646-98-9 molecular structure
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propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate

ChemBase ID: 172082
Molecular Formular: C26H38O5
Molecular Mass: 430.57692
Monoisotopic Mass: 430.27192432
SMILES and InChIs

SMILES:
[C@H]1([C@H]([C@@H](C[C@@H]1O)O)CCC(=O)CCc1ccccc1)C/C=C\CCCC(=O)OC(C)C
Canonical SMILES:
O=C(CCc1ccccc1)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)OC(C)C)O
InChI:
InChI=1S/C26H38O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,22-25,28-29H,4,9,12-18H2,1-2H3/b8-3-/t22-,23-,24+,25-/m1/s1
InChIKey:
DKYCMQSMHPIBBZ-VIZYZFHWSA-N

Cite this record

CBID:172082 http://www.chembase.cn/molecule-172082.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate
IUPAC Traditional name
isopropyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]hept-5-enoate
Synonyms
(5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]-5-heptenoic Acid 1-Methylethyl Ester
[1R-[1α(Z),2β,3α,5α]]-7-[3,5-Dihydroxy-2-(3-oxo-5-phenylpentyl)cyclopentyl]-5-heptenoic Acid 1-Methylethyl Ester
15-Ketolatanoprost
15-Keto Latanoprost
CAS Number
135646-98-9
PubChem SID
164227992
PubChem CID
9867370

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC K195350 external link Add to cart
PubChem 9867370 external link
Data Source Data ID Price
TRC
K195350 external link Add to cart Please log in.
Data Source Data ID
PubChem 9867370 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.5466795  H Acceptors
H Donor LogD (pH = 5.5) 4.1885133 
LogD (pH = 7.4) 4.1885133  Log P 4.1885133 
Molar Refractivity 123.3095 cm3 Polarizability 48.264664 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - K195350 external link
15-Keto Latanoprost is a metabolite of Latanoprost (L177280).

REFERENCES

REFERENCES

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  • • Sjoquist, B., et al.: Drug Metab. Dispos., 26, 745 (1998)
  • • Watson, P., et al.: Drugs Today, 35, 449 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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