chempirical

Isopropyl cloprostenate

C25H35ClO6CAS 157283-66-4467.00 g/mol

Open in Covalent MOL file
OOOClHOOHHO
AlcoholAlkeneAryl halideEsterEther

Properties

Molecular formula
C25H35ClO6
Molar mass
467.00 g/mol
Exact mass
466.2122 Da
logP
4.06Crippen estimate
Polar surface area
96.2 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
12
Stereocentres
R, S, R, R, Rin SMILES atom order
Double bonds
Z, EE/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
157283-66-4
SMILES
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COC2=CC(=CC=C2)Cl)O)O)O
InChIKey
OCNSAYQJDKJOLH-AHTXBMBWSA-N
InChI
InChI=1S/C25H35ClO6/c1-17(2)32-25(30)11-6-4-3-5-10-21-22(24(29)15-23(21)28)13-12-19(27)16-31-20-9-7-8-18(26)14-20/h3,5,7-9,12-14,17,19,21-24,27-29H,4,6,10-11,15-16H2,1-2H3/b5-3-,13-12+/t19-,21-,22-,23+,24-/m1/s1

Weigh it out

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

Names and synonyms

1 names
  • (+)-Cloprostenol isopropyl ester

Work with Isopropyl cloprostenate

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

Similar compounds

Travoprost157283-68-681 % similar Cloprostenol40665-92-776 % similar D-Cloprostenol54276-21-076 % similar Cloprostenol sodium salt55028-72-372 % similar Cloprostenol sodium62561-03-972 % similar 17-Phenyl trinor pgf2alpha-ipr130209-76-666 % similar Tafluprost209860-87-762 % similar (3aR,4R,5R,6aS)-4-((R,E)-4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-5-hydroxyhexahydro-2H-cyclopenta[b]furan-2-one53906-54-060 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook