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62561-03-9

Basic Information
CAS No.: 62561-03-9
Name: (+)-Cloprostenol sodium
Molecular Structure:
Molecular Structure of 62561-03-9 ((+)-Cloprostenol sodium)
Formula: C22H28ClNaO6
Molecular Weight: 446.9
Synonyms: 5-Heptenoicacid,7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-,monosodium salt, (5Z)- (9CI);5-Heptenoic acid,7-[2-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-,monosodium salt, [1R-[1a(Z),2b(1E,3R*),3a,5a]]-;5-Heptenoic acid,7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-,monosodium salt, (7Z)-;Veteglan;
EINECS: 259-439-3
Melting Point: 68-70℃
Boiling Point: 628 °C at 760 mmHg
Flash Point: 333.6 °C
Hazard Symbols: R60:; R22:; R36/37/38:;
Risk Codes:  T:Toxic;
">  T:Toxic;
PSA: 110.05000
LogP: 1.86030
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Specification

The (+)-Cloprostenol sodium with its cas register number is 62561-03-9. It also can be called 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 sodium salt and the Systematic name about this chemical is sodium (5Z)-7-{(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hept-5-enoate.

Physical properties about (+)-Cloprostenol sodium are: (1)ACD/LogP: 2.31; (2)ACD/LogD (pH 5.5): 1.5; (3)ACD/LogD (pH 7.4): -0.29; (4)ACD/BCF (pH 5.5): 5.2; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 66.57; (7)ACD/KOC (pH 7.4): 1.06; (8)#H bond acceptors: 6; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 14; (11)Polar Surface Area: 74.22Å2; (12)Enthalpy of Vaporization: 97.68 kJ/mol; (13)Vapour Pressure: 1.23E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].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=1/C22H29ClO6.Na/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);/q;+1/p-1/b3-1-,11-10+;/t16-,18-,19-,20+,21-;/m1./s1
(3)InChIKey: IFEJLMHZNQJGQU-JSUXKNBKBD
(4)Std. InChI: InChI=1S/C22H29ClO6.Na/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);/q;+1/p-1/b3-1-,11-10+;/t16-,18-,19-,20+,21-;/m1./s1
(5)Std. InChIKey: IFEJLMHZNQJGQU-KXXGZHCCSA-M