-
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
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
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
14.5466795
|
H Acceptors
|
4
|
H Donor
|
2
|
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)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent