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CAS No.: | 54276-21-0 |
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Name: | (+)-Cloprostenol |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C22H29ClO6 |
Molecular Weight: | 424.922 |
Synonyms: | 5-Heptenoic acid,7-[2-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-,[1R-[1a(Z),2b(1E,3R*),3a,5a]]-;(+)-Cloprostenol;Dalmaprost D;Dalmazin;Prolise;d-Cloprostenol; |
Density: | 1.321 g/cm3 |
Boiling Point: | 627.99 °C at 760 mmHg |
Flash Point: | 333.596 °C |
PSA: | 110.05000 |
LogP: | 1.86030 |
The (+)-Cloprostenol, with the CAS registry number 54276-21-0, is also known as (5Z)-7-{(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-Chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl}-5-heptenoic acid. This chemical's molecular formula is C22H29ClO6 and molecular weight is 424.92. What's more, its IUPAC name is called (Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(3-Chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.
Physical properties about (+)-Cloprostenol are: (1)ACD/LogP: 2.586; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.77; (4)ACD/LogD (pH 7.4): -0.02; (5)ACD/BCF (pH 5.5): 8.38; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 93.61; (8)ACD/KOC (pH 7.4): 1.50; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 107.22 Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 113.37 cm3; (15)Molar Volume: 321.655 cm3; (16)Polarizability: 44.943×10-24cm3; (17)Surface Tension: 56.08 dyne/cm; (18)Density: 1.321 g/cm3; (19)Flash Point: 333.596 °C; (20)Enthalpy of Vaporization: 97.683 kJ/mol; (21)Boiling Point: 627.99 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc2cccc(OC[C@H](O)/C=C/[C@@H]1[C@H]([C@@H](O)C[C@H]1O)C\C=C/CCCC(=O)O)c2
(2) InChI: InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1
(3) InChIKey: VJGGHXVGBSZVMZ-QIZQQNKQSA-N