chempirical

Cloprostenol sodium

C22H28ClNaO6CAS 62561-03-9446.90 g/mol

Open in Covalent MOL file
HOOClHOOO−OHNa+
AlcoholAlkeneAryl halideCarboxylic acidEther

Properties

Molecular formula
C22H28ClNaO6
Molar mass
446.90 g/mol
Exact mass
446.1472 Da
logP
-1.14Crippen estimate
Polar surface area
110.0 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
11
Stereocentres
S, R, R, R, Rin SMILES atom order
Double bonds
E, ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
62561-03-9
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](COC2=CC(=CC=C2)Cl)O)C/C=C\CCCC(=O)[O-])O.[Na+]
InChIKey
IFEJLMHZNQJGQU-KXXGZHCCSA-M
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • (+)-Cloprostenol sodium

Work with Cloprostenol sodium

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cloprostenol40665-92-7Free acid, stereoisomer D-Cloprostenol54276-21-0Free acid, stereoisomer Cloprostenol sodium salt55028-72-3Stereoisomer

Similar compounds

Isopropyl cloprostenate157283-66-472 % similar Travoprost157283-68-658 % similar (3aR,4R,5R,6aS)-4-((R,E)-4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-5-hydroxyhexahydro-2H-cyclopenta[b]furan-2-one53906-54-055 % similar 17-Phenyl trinor pgf2alpha-ipr130209-76-645 % similar Tafluprost acid209860-88-845 % similar Epoprostenol sodium61849-14-744 % similar (15R)-Bimatoprost1163135-92-944 % similar Prostaglandin F2551-11-143 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook