Vorapaxar sulfate

C₂₉H₃₅FN₂O₈SCAS 705260-08-8590.66 g/mol

Open in Covalent MOL file

Alkene Aryl halide Ester Lactone

Properties

Molecular formula: C₂₉H₃₅FN₂O₈S
Molar mass: 590.66 g/mol
Exact mass: 590.2098 Da
logP: 5.18Crippen estimate
Polar surface area: 155.6 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 5
Stereocentres: R, R, R, R, R, S, Sin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child92.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure92.3% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 13 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P273, P280, P318, P319, P391, P405, P501

Identifiers

CAS number

705260-08-8

SMILES

CCOC(O)=N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1.O=S(=O)(O)O

InChIKey

NQRYCIGCIAWEIC-CKLVGUEFSA-N

InChI

InChI=1S/C29H33FN2O4.H2O4S/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18;1-5(2,3)4/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34);(H2,1,2,3,4)/b12-9+;/t17-,20+,23-,24-,25+,26-,27+;/m1./s1

Weigh it out

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

Names and synonyms

4 names

Carbamic acid, N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, ethyl ester, sulfate (1:1)
Carbamic acid, [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]dodecahydro-1-methyl-3-oxonaphtho[2,3-c]furan-6-yl]-, ethyl ester, sulfate (1:1)
Sch 530348
Zontivity

Work with Vorapaxar sulfate

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.

Vorapaxar618385-01-6Free base

Elsewhere

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