chempirical

Latanoprostene bunod

C27H41NO8CAS 860005-21-6507.62 g/mol

Open in Covalent MOL file
OOHHOOHOON+OO−
AlcoholAlkeneEsterNitro

Properties

Molecular formula
C27H41NO8
Molar mass
507.62 g/mol
Exact mass
507.2832 Da
logP
3.77Crippen estimate
Polar surface area
139.4 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
18
Stereocentres
R, R, R, R, Sin SMILES atom order

Identifiers

CAS number
860005-21-6
SMILES
O=C(CCC/C=CC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-]
InChIKey
LOVMMUBRQUFEAH-UIEAZXIASA-N
InChI
InChI=1S/C27H41NO8/c29-22(15-14-21-10-4-3-5-11-21)16-17-24-23(25(30)20-26(24)31)12-6-1-2-7-13-27(32)35-18-8-9-19-36-28(33)34/h1,3-6,10-11,22-26,29-31H,2,7-9,12-20H2/b6-1-/t22-,23+,24+,25-,26+/m0/s1

Weigh it out

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

Names and synonyms

3 names
  • 5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-, 4-(nitrooxy)butyl ester, (5Z)-
  • NCX 116
  • Vyzulta

Work with Latanoprostene bunod

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

Latanoprost130209-82-465 % similar Latanoprost acid41639-83-261 % similar 17-Phenyl trinor pgf2alpha-ipr130209-76-647 % similar (15R)-Bimatoprost1163135-92-940 % similar Bimatoprost155206-00-138 % similar Tafluprost209860-87-737 % similar Isopropyl unoprostone120373-24-236 % similar Butyl ricinoleate151-13-336 % similar

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

Same formula

(2Z,4S)-4-(Acetyloxy)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]oct-5-yl]-3-methyl-2,4-pentadien-1-yl]tetrahydro-2,5-dimethyl-2H-pyran-3-yl]-2-pentenamide146478-72-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook