Ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]vinyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate sulfate (1:1)（CAS番号：705260-08-8）

Ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]vinyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate sulfate (1:1)

基本情報

編集器で閲覧

CAS番号

705260-08-8

分子式

C29H35FN2O8S

分子量

590.67 g/mol

化学分類

基礎化学原料有機化学品カルボン酸類

基礎化学原料有機化学品エステル類

基礎化学原料有機化学品エーテル類

基礎化学原料有機化学品複素環化合物

医薬化学品医薬中間体複素環中間体

精密化学品染料および顔料有機染料

精密化学品界面活性剤アニオン性界面活性剤

精密化学品特殊化学品紫外線安定剤

農業化学品農薬除草剤

実験室化学品研究用化学品生化学試薬

基本的な物理特性

SMILES

編集器で閲覧

CCOC(=O)NC1CCC2C(C1)CC3C(C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F)C(OC3=O)C.OS(=O)(=O)O

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

InChIKey

NQRYCIGCIAWEIC-CKLVGUEFSA-N

LogP

4.976700000000004

トポロジカル極性表面積

152.12 Å²

水素結合ドナー/アクセプター

3 / 10

複雑度

902

同義語と引用データ

英語

VORAPAXAR SULFATE [WHO-DD]
2-[(E)-2-{(3R,3aS,4S,4aR,7R,8aR,9aR)-7-[(ethoxycarbonyl)amino]-3-methyl-1-oxododecahydronaphtho[2,3-c]furan-4-yl}ethenyl]-5-(3-fluorophenyl)pyridinium hydrogen sulfate
705260-08-8
Zontivity
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
Ethyl ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((1E)-2-(5-(3-fluorophenyl)pyridine-2-yl)ethen-1-yl)-1-methyl-3-oxododecahydronaphtho(2,3-c)furan-6-yl)carbamate monosulfate
CHEMBL2107386
VORAPAXAR SULFATE
AMY32612
ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate;sulfuric acid
Q27156749
CHEBI:83314
SCH 530348 sulfate; Vorapaxar sulfate; MK5348
ethyl ((1R,3aR,4aR,6R,8aR,9S,9aS)-9-((E)-2-(5-(3-fluorophenyl)pyridin-2-yl)ethenyl)-1-methyl-3-oxododecahydronaphtho(2,3-c)furan-6-yl)carbamate sulfate
AKOS030524402
Sch 530348
ETHYL ((1R,3AR,4AR,6R,8AR,9S,9AS)-9-((1E)-2-(5-(3-FLUOROPHENYL)PYRIDIN-2-YL)ETHENYL)-1-METHYL-3-OXODODECAHYDRONAPHTHO(2,3-C)FURAN-6-YL)CARBAMATE SULFATE
ethyl [(1R,3aR,4aR,6R,8aR,9S,9aS)-9-{(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl}-1-methyl-3-oxododecahydronaphtho[2,3-c]furan-6-yl]carbamate sulfate
AS-35235
Vorapaxar (sulfate)
VORAPAXAR SULFATE [JAN]
vorapaxar monosulfate
MFCD16038877
Vorapaxar sulfate (JAN/USAN)
UNII-IN66038E6C
IN66038E6C
SCH 530348 (sulfate)
2-((E)-2-((3R,3aS,4S,4aR,7R,8aR,9aR)-7-((ethoxycarbonyl)amino)-3-methyl-1-oxododecahydronaphtho(2,3-c)furan-4-yl)ethenyl)-5-(3-fluorophenyl)pyridinium hydrogen sulfate
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)
VORAPAXAR SULFATE [ORANGE BOOK]
Zontivity (TN)