Remodulin

C₂₃H₃₃NaO₅CAS 289480-64-4412.50 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Ether

Properties

Molecular formula: C₂₃H₃₃NaO₅
Molar mass: 412.50 g/mol
Exact mass: 412.2226 Da
logP: 3.20Crippen estimate
Polar surface area: 87.0 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 10
Stereocentres: S, R, R, S, Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed75% of notifiers
H311 Toxic in contact with skin50% of notifiers
H331 Toxic if inhaled50% of notifiers
H361 Suspected of damaging fertility or the unborn child50% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P318, P321, P330, P361+P364, P403+P233, P405, P501

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+]

InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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

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.

Treprostinil81846-19-7Free acid

Similar compounds

(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 (3aR,4R,5R,6aS)-5-hydroxy-4-[(3R)-3-hydroxy-5-phenylpentyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one145667-75-032 % similar Sodium (2,4-dichlorophenoxy)acetate2702-72-931 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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