About (2S,3R,4S,5S,6R)-2-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-6-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate;tert-butyl 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 2-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
(2S,3R,4S,5S,6R)-2-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-6-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate;tert-butyl 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 2-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (PubChem CID 159940580) has the molecular formula C178H272N14O31
and a molecular weight of 3104.20 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-6-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate;tert-butyl 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 2-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.
Frequently Asked Questions
What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-6-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate;tert-butyl 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 2-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-6-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate;tert-butyl 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 2-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate (CID 159940580) is (2S,3R,4S,5S,6R)-2-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-6-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate;tert-butyl 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 2-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-6-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate;tert-butyl 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 2-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-6-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate;tert-butyl 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 2-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is Cc1cc(/C=C/CCN2CCCC3(CCCCC3)C2)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C.Cc1cc(/C=C/CCN2CCCC3(CCCCC3)C2)ccc1Cc1c(O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)n[nH]c1C(C)C.Cc1cc(/C=C/CCN2CCCC3(CCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Cc1c(C(C)C)[nH][nH]c1=O.Cc1cc(/C=C/CCN2CCCC3(CCN(C(=O)OC(C)(C)C)CC3)C2)ccc1Cc1c(O[C@@H]2O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]2OC(=O)C(C)(C)C)n[nH]c1C(C)C.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-6-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate;tert-butyl 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 2-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is OAVAZIDBEAAQSV-UFIKVAKJSA-N. The full InChI is InChI=1S/C58H90N4O12.C54H83N3O10.C34H51N3O6.C32H48N4O3/c1-36(2)42-40(33-39-24-23-38(32-37(39)3)22-19-20-28-61-29-21-25-58(35-61)26-30-62(31-27-58)52(67)74-57(16,17)18)46(60-59-42)73-47-45(72-51(66)56(13,14)15)44(71-50(65)55(10,11)12)43(70-49(64)54(7,8)9)41(69-47)34-68-48(63)53(4,5)6;1-34(2)40-38(31-37-24-23-36(30-35(37)3)22-17-20-28-57-29-21-27-54(33-57)25-18-16-19-26-54)44(56-55-40)67-45-43(66-49(61)53(13,14)15)42(65-48(60)52(10,11)12)41(64-47(59)51(7,8)9)39(63-45)32-62-46(58)50(4,5)6;1-22(2)28-26(32(36-35-28)43-33-31(41)30(40)29(39)27(20-38)42-33)19-25-12-11-24(18-23(25)3)10-5-8-16-37-17-9-15-34(21-37)13-6-4-7-14-34;1-23(2)28-27(29(37)34-33-28)21-26-12-11-25(20-24(26)3)10-7-8-16-35-17-9-13-32(22-35)14-18-36(19-15-32)30(38)39-31(4,5)6/h19,22-24,32,36,41,43-45,47H,20-21,25-31,33-35H2,1-18H3,(H,59,60);17,22-24,30,34,39,41-43,45H,16,18-21,25-29,31-33H2,1-15H3,(H,55,56);5,10-12,18,22,27,29-31,33,38-41H,4,6-9,13-17,19-21H2,1-3H3,(H,35,36);7,10-12,20,23H,8-9,13-19,21-22H2,1-6H3,(H2,33,34,37)/b22-19+;22-17+;10-5+;10-7+/t41-,43-,44+,45-,47+;39-,41-,42+,43-,45+;27-,29-,30+,31-,33+;/m111./s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-6-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate;tert-butyl 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 2-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate?
(2S,3R,4S,5S,6R)-2-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-6-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate;tert-butyl 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 2-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 3104.20 g/mol, XLogP of 31.27, 45 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2R,3R,4S,5R,6S)-6-[[4-[[4-[(E)-4-(2-azaspiro[5.5]undecan-2-yl)but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate;tert-butyl 2-[(E)-4-[3-methyl-4-[(3-oxo-5-propan-2-yl-1,2-dihydropyrazol-4-yl)methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate;tert-butyl 2-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 159940580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).