chempirical

Cloprostenol sodium salt

C22H28ClNaO6CAS 55028-72-3446.90 g/mol

Open in Covalent MOL file
O−OHOOHHOOClNa+
AlcoholAlkeneAryl halideCarboxylic acidEther

Properties

Molecular formula
C22H28ClNaO6
Molar mass
446.90 g/mol
Exact mass
446.1472 Da
logP
2.81Crippen estimate
Polar surface area
107.2 Ų
H-bond donors / acceptors
4 / 5
Rotatable bonds
11
Stereocentres
S, R, S, S, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
55028-72-3
SMILES
[O-]C(=O)CCCC=CC[C@@H]1[C@H](O)C[C@H](O)[C@H]1/C=C/[C@H](O)COc1cccc(Cl)c1.[Na+]
InChIKey
QXXAYZMVSNAWKP-HIFRLICANA-N
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);/b3-1-,11-10+;/t16-,18-,19-,20+,21-;/s2

Weigh it out

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

Names and synonyms

10 names
  • 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-buten-1-yl]-3,5-dihydroxycyclopentyl]-, sodium salt (1:1), (5Z)-rel-
  • 5-Heptenoic acid, 7-[2-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-, monosodium salt, [1α(Z),2β(1E,3R*),3α,5α]-(±)-
  • 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-2-[(1E,3R)-4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-, monosodium salt, (5Z)-rel-
  • Estrumate
  • ICI 80996
  • 5-Heptenoic acid, 7-[2-[4-(3-chlorophenoxy)-3-hydroxy-1-butenyl]-3,5-dihydroxycyclopentyl]-, monosodium salt, [1α(Z),2β(1E,3R*),3α,5α]-
  • Estrumat
  • Planate
  • Ciosin
  • Vetmate

Work with Cloprostenol sodium salt

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

Cloprostenol40665-92-777 % similar D-Cloprostenol54276-21-077 % similar Travoprost157283-68-658 % similar 17-Phenyl trinor pgf2alpha-ipr130209-76-645 % similar Epoprostenol sodium61849-14-744 % similar (15R)-Bimatoprost1163135-92-944 % similar Prostaglandin F2551-11-143 % similar Tafluprost209860-87-743 % similar

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

Elsewhere

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