chempirical

Remodulin

C23H33NaO5CAS 289480-64-4412.50 g/mol

Open in Covalent MOL file
HOHOOO−ONa+
AlcoholCarboxylic acidEther

Properties

Molecular formula
C23H33NaO5
Molar mass
412.50 g/mol
Exact mass
412.2226 Da
logP
3.20Crippen estimate
Polar surface area
87.0 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
10
Stereocentres
S, R, R, S, Sin SMILES atom order

Identifiers

CAS number
289480-64-4
SMILES
CCCCC[C@H](O)CC[C@H]1[C@H](O)C[C@@H]2Cc3c(cccc3OCC([O-])=O)C[C@H]12.[Na+]
InChIKey
RCKWZOAISRYANP-ZSESPEEFSA-N
InChI
InChI=1S/C23H34O5.Na/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25;/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27);/t16-,17-,18+,19-,21+;/m0./s1

Weigh it out

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

Names and synonyms

6 names
  • Acetic acid, 2-[[(1R,2R,3as,9as)-2,3,3A,4,9,9A-hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[F]inden-5-yl]oxy]-, sodium salt (1:1)
  • Acetic acid, [[(1R,2R,3aS,9aS)-2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-1H-benz[f]inden-5-yl]oxy]-, monosodium salt
  • Treprostinil sodium
  • UT 15
  • UT 15 (pharmaceutical)
  • Trepulmix

Work with Remodulin

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

Treprostinil81846-19-778 % similar (1R,2R,3As,9as)-2,3,3A,4,9,9A-hexahydro-1-[(3S)-3-hydroxyoctyl]-1H-benz[F]indene-2,5-diol101692-02-860 % similar Lithium 12-hydroxystearate7620-77-136 % similar Sodium ricinoleate5323-95-535 % similar Nadolol42200-33-933 % similar Sodium orthocarbamylphenoxyacetate3785-32-833 % similar Epoprostenol sodium61849-14-732 % similar Sodium (2,4-dichlorophenoxy)acetate2702-72-931 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook