About (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(4-chloropyrazol-1-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxo-4-pyrimidin-5-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-[2-oxo-4-(triazol-1-yl)butyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
(3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(4-chloropyrazol-1-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxo-4-pyrimidin-5-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-[2-oxo-4-(triazol-1-yl)butyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (PubChem CID 159589117) has the molecular formula C117H142ClN13O15S3
and a molecular weight of 2102.15 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(4-chloropyrazol-1-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxo-4-pyrimidin-5-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-[2-oxo-4-(triazol-1-yl)butyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.
Frequently Asked Questions
What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(4-chloropyrazol-1-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxo-4-pyrimidin-5-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-[2-oxo-4-(triazol-1-yl)butyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?
The IUPAC name of (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(4-chloropyrazol-1-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxo-4-pyrimidin-5-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-[2-oxo-4-(triazol-1-yl)butyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (CID 159589117) is (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(4-chloropyrazol-1-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxo-4-pyrimidin-5-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-[2-oxo-4-(triazol-1-yl)butyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.
What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(4-chloropyrazol-1-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxo-4-pyrimidin-5-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-[2-oxo-4-(triazol-1-yl)butyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?
The canonical SMILES for (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(4-chloropyrazol-1-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxo-4-pyrimidin-5-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-[2-oxo-4-(triazol-1-yl)butyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is CO[C@H]1/C=C/CCC[S@@](=O)(CC(=O)CCc2cncnc2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.CO[C@H]1/C=C/CCC[S@@](=O)(CC(=O)CCn2cc(Cl)cn2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.CO[C@H]1/C=C/CCC[S@@](=O)(CC(=O)CCn2ccnn2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.
What is the InChIKey of (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(4-chloropyrazol-1-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxo-4-pyrimidin-5-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-[2-oxo-4-(triazol-1-yl)butyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?
The InChIKey is MJZWCMAWZHDYKA-SZJCOAOVSA-N. The full InChI is InChI=1S/C40H48N4O5S.C39H47ClN4O5S.C38H47N5O5S/c1-28-9-15-35-30(19-28)7-6-17-40(35)25-44-23-32-11-14-34(32)37(48-2)8-4-3-5-18-50(47,24-33(45)13-10-29-21-41-27-42-22-29)43-39(46)31-12-16-38(49-26-40)36(44)20-31;1-27-9-13-34-28(19-27)7-6-16-39(34)25-43-22-30-10-12-33(30)36(48-2)8-4-3-5-18-50(47,24-32(45)15-17-44-23-31(40)21-41-44)42-38(46)29-11-14-37(49-26-39)35(43)20-29;1-27-9-13-33-28(21-27)7-6-16-38(33)25-42-23-30-10-12-32(30)35(47-2)8-4-3-5-20-49(46,24-31(44)15-18-43-19-17-39-41-43)40-37(45)29-11-14-36(48-26-38)34(42)22-29/h4,8-9,12,15-16,19-22,27,32,34,37H,3,5-7,10-11,13-14,17-18,23-26H2,1-2H3;4,8-9,11,13-14,19-21,23,30,33,36H,3,5-7,10,12,15-18,22,24-26H2,1-2H3;4,8-9,11,13-14,17,19,21-22,30,32,35H,3,5-7,10,12,15-16,18,20,23-26H2,1-2H3/b3*8-4+/t32-,34+,37-,40-,50+;30-,33+,36-,39-,50+;30-,32+,35-,38-,49+/m000/s1.
What are the key properties of (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(4-chloropyrazol-1-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxo-4-pyrimidin-5-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-[2-oxo-4-(triazol-1-yl)butyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?
(3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(4-chloropyrazol-1-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxo-4-pyrimidin-5-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-[2-oxo-4-(triazol-1-yl)butyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one has a molecular weight of 2102.15 g/mol, XLogP of 19.15, 18 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,7'S,8'E,13'R)-13'-[4-(4-chloropyrazol-1-yl)-2-oxobutyl]-7'-methoxy-7-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-(2-oxo-4-pyrimidin-5-ylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,13'R)-7'-methoxy-7-methyl-13'-oxo-13'-[2-oxo-4-(triazol-1-yl)butyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is sourced from PubChem (CID 159589117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).