About (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-N-(diethylsulfamoyl)-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S,18'R)-7-chloro-N-(dimethylsulfamoyl)-18'-hydroxy-7'-methoxy-16'-oxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-1,15-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-carboxamide
(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-N-(diethylsulfamoyl)-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S,18'R)-7-chloro-N-(dimethylsulfamoyl)-18'-hydroxy-7'-methoxy-16'-oxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-1,15-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-carboxamide (PubChem CID 160931811) has the molecular formula C120H157Cl3F4N14O21S3
and a molecular weight of 2410.20 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-N-(diethylsulfamoyl)-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S,18'R)-7-chloro-N-(dimethylsulfamoyl)-18'-hydroxy-7'-methoxy-16'-oxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-1,15-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-carboxamide.
Frequently Asked Questions
What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-N-(diethylsulfamoyl)-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S,18'R)-7-chloro-N-(dimethylsulfamoyl)-18'-hydroxy-7'-methoxy-16'-oxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-1,15-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-carboxamide?
The IUPAC name of (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-N-(diethylsulfamoyl)-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S,18'R)-7-chloro-N-(dimethylsulfamoyl)-18'-hydroxy-7'-methoxy-16'-oxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-1,15-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-carboxamide (CID 160931811) is (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-N-(diethylsulfamoyl)-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S,18'R)-7-chloro-N-(dimethylsulfamoyl)-18'-hydroxy-7'-methoxy-16'-oxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-1,15-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-carboxamide.
What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-N-(diethylsulfamoyl)-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S,18'R)-7-chloro-N-(dimethylsulfamoyl)-18'-hydroxy-7'-methoxy-16'-oxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-1,15-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-carboxamide?
The canonical SMILES for (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-N-(diethylsulfamoyl)-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S,18'R)-7-chloro-N-(dimethylsulfamoyl)-18'-hydroxy-7'-methoxy-16'-oxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-1,15-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-carboxamide is CCN(CC)S(=O)(=O)NC(=O)[C@@]1(O)CC(=O)N(C)CC/C=C\[C@H](OCCN2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc1cc32.CN1CC/C=C\[C@H](OCCN2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O.CO[C@H]1/C=C/C[C@@H]2CCCN2C(=O)C[C@](O)(C(=O)NS(=O)(=O)N(C)C)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.
What is the InChIKey of (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-N-(diethylsulfamoyl)-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S,18'R)-7-chloro-N-(dimethylsulfamoyl)-18'-hydroxy-7'-methoxy-16'-oxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-1,15-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-carboxamide?
The InChIKey is STIZWACZRXALQR-FOPDFYFISA-N. The full InChI is InChI=1S/C42H56ClF2N5O7S.C40H52ClF2N5O7S.C38H49ClN4O7S/c1-4-50(5-2)58(54,55)46-39(52)42(53)23-38(51)47(3)18-7-6-10-36(56-20-19-48-26-41(44,45)27-48)33-14-11-30(33)24-49-25-40(28-57-37-16-12-31(42)22-35(37)49)17-8-9-29-21-32(43)13-15-34(29)40;1-45(2)56(52,53)44-37(50)40(51)21-36(49)46(3)16-5-4-8-34(54-18-17-47-24-39(42,43)25-47)31-12-9-28(31)22-48-23-38(26-55-35-14-10-29(40)20-33(35)48)15-6-7-27-19-30(41)11-13-32(27)38;1-41(2)51(47,48)40-36(45)38(46)21-35(44)43-18-6-9-29(43)8-4-10-33(49-3)30-14-11-26(30)22-42-23-37(24-50-34-16-12-27(38)20-32(34)42)17-5-7-25-19-28(39)13-15-31(25)37/h6,10,12-13,15-16,21-22,30,33,36,53H,4-5,7-9,11,14,17-20,23-28H2,1-3H3,(H,46,52);4,8,10-11,13-14,19-20,28,31,34,51H,5-7,9,12,15-18,21-26H2,1-3H3,(H,44,50);4,10,12-13,15-16,19-20,26,29-30,33,46H,5-9,11,14,17-18,21-24H2,1-3H3,(H,40,45)/b10-6-;8-4-;10-4+/t30-,33+,36-,40-,42+;28-,31+,34-,38-,40+;26-,29+,30+,33-,37-,38+/m000/s1.
What are the key properties of (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-N-(diethylsulfamoyl)-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S,18'R)-7-chloro-N-(dimethylsulfamoyl)-18'-hydroxy-7'-methoxy-16'-oxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-1,15-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-carboxamide?
(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-N-(diethylsulfamoyl)-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S,18'R)-7-chloro-N-(dimethylsulfamoyl)-18'-hydroxy-7'-methoxy-16'-oxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-1,15-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-carboxamide has a molecular weight of 2410.20 g/mol, XLogP of 13.27, 20 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-N-(diethylsulfamoyl)-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-7'-[2-(3,3-difluoroazetidin-1-yl)ethoxy]-N-(dimethylsulfamoyl)-15'-hydroxy-12'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-1,12-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S,18'R)-7-chloro-N-(dimethylsulfamoyl)-18'-hydroxy-7'-methoxy-16'-oxospiro[2,3-dihydro-1H-naphthalene-4,25'-23-oxa-1,15-diazapentacyclo[17.7.2.03,6.011,15.022,27]octacosa-8,19(28),20,22(27)-tetraene]-18'-carboxamide is sourced from PubChem (CID 160931811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).