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C₂₃H₃₄O₅CAS 81846-19-7390.52 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid Ether

Properties

Molecular formula: C₂₃H₃₄O₅
Molar mass: 390.52 g/mol
Exact mass: 390.2406 Da
Melting point: 126–127 °C
logP: 3.58Crippen estimate
Polar surface area: 87.0 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 10
Stereocentres: S, R, S, S, Rin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H331 Toxic if inhaled50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H361 Suspected of damaging fertility or the unborn child50% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

81846-19-7

SMILES

CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O

InChIKey

PAJMKGZZBBTTOY-ZFORQUDYSA-N

InChI

InChI=1S/C23H34O5/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

13 names · show all

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]-
Acetic acid, [[2,3,3a,4,9,9a-hexahydro-2-hydroxy-1-(3-hydroxyoctyl)-1H-benz[f]inden-5-yl]oxy]-, [1R-[1α(S*),2β,3aα,9aα]]-
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]-
1H-Benz[f]indene, acetic acid deriv.
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]acetic acid
U 62840
15AU81
LRX 15
Uniprost
BW 15AU
Rumodolin
2-[[(1R,2R,3aS,9aS)-2-Hydroxy-1-((S)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl]oxy]acetic acid
Trevyent

Work with Treprostinil

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.

Remodulin289480-64-4Salt

Similar compounds

(1R,2R,3As,9as)-2,3,3A,4,9,9A-hexahydro-1-[(3S)-3-hydroxyoctyl]-1H-benz[F]indene-2,5-diol101692-02-865 % similar 12-Hydroxystearic acid106-14-939 % similar 12-Hydroxystearic acid36377-33-039 % similar (R)-3-Hydroxytetradecanoic acid28715-21-137 % similar Nadolol42200-33-936 % similar 1,2-Phenylenedioxydiacetic acid5411-14-336 % similar 2,3-Xylyloxyacetic acid2935-63-935 % similar Dioxystearinsaeure120-87-634 % similar

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

Same formula

Tussilagone104012-37-5 Digoxigenin1672-46-4 Latanoprost acid41639-83-2 Periplogenin514-39-6 Mevastatin73573-88-3

Elsewhere

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