About (3'R,4S,6'R,7'R,8'E,15'S)-7-chloro-7',15'-dimethoxy-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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-(2-methoxyethoxy)-12'-methyl-13'-methylidenespiro[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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'-carboxylic acid;methyl (3'R,4S,6'R,7'S,8'E,15'R)-7'-acetyloxy-7-chloro-15'-hydroxy-12'-methyl-13'-methylidenespiro[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'-carboxylate
(3'R,4S,6'R,7'R,8'E,15'S)-7-chloro-7',15'-dimethoxy-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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-(2-methoxyethoxy)-12'-methyl-13'-methylidenespiro[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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'-carboxylic acid;methyl (3'R,4S,6'R,7'S,8'E,15'R)-7'-acetyloxy-7-chloro-15'-hydroxy-12'-methyl-13'-methylidenespiro[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'-carboxylate (PubChem CID 158056867) has the molecular formula C149H187Cl4N9O24
and a molecular weight of 2629.99 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E,15'S)-7-chloro-7',15'-dimethoxy-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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-(2-methoxyethoxy)-12'-methyl-13'-methylidenespiro[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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'-carboxylic acid;methyl (3'R,4S,6'R,7'S,8'E,15'R)-7'-acetyloxy-7-chloro-15'-hydroxy-12'-methyl-13'-methylidenespiro[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'-carboxylate.
Frequently Asked Questions
What is the IUPAC name of (3'R,4S,6'R,7'R,8'E,15'S)-7-chloro-7',15'-dimethoxy-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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-(2-methoxyethoxy)-12'-methyl-13'-methylidenespiro[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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'-carboxylic acid;methyl (3'R,4S,6'R,7'S,8'E,15'R)-7'-acetyloxy-7-chloro-15'-hydroxy-12'-methyl-13'-methylidenespiro[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'-carboxylate?
The IUPAC name of (3'R,4S,6'R,7'R,8'E,15'S)-7-chloro-7',15'-dimethoxy-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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-(2-methoxyethoxy)-12'-methyl-13'-methylidenespiro[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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'-carboxylic acid;methyl (3'R,4S,6'R,7'S,8'E,15'R)-7'-acetyloxy-7-chloro-15'-hydroxy-12'-methyl-13'-methylidenespiro[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'-carboxylate (CID 158056867) is (3'R,4S,6'R,7'R,8'E,15'S)-7-chloro-7',15'-dimethoxy-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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-(2-methoxyethoxy)-12'-methyl-13'-methylidenespiro[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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'-carboxylic acid;methyl (3'R,4S,6'R,7'S,8'E,15'R)-7'-acetyloxy-7-chloro-15'-hydroxy-12'-methyl-13'-methylidenespiro[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'-carboxylate.
What is the SMILES notation for (3'R,4S,6'R,7'R,8'E,15'S)-7-chloro-7',15'-dimethoxy-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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-(2-methoxyethoxy)-12'-methyl-13'-methylidenespiro[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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'-carboxylic acid;methyl (3'R,4S,6'R,7'S,8'E,15'R)-7'-acetyloxy-7-chloro-15'-hydroxy-12'-methyl-13'-methylidenespiro[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'-carboxylate?
The canonical SMILES for (3'R,4S,6'R,7'R,8'E,15'S)-7-chloro-7',15'-dimethoxy-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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-(2-methoxyethoxy)-12'-methyl-13'-methylidenespiro[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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'-carboxylic acid;methyl (3'R,4S,6'R,7'S,8'E,15'R)-7'-acetyloxy-7-chloro-15'-hydroxy-12'-methyl-13'-methylidenespiro[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'-carboxylate is C=C1C[C@](O)(C(=O)O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCCN2CCOCC2)/C=C/CCN1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=C1C[C@](O)(C(=O)O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OCCOC)/C=C/CCN1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=C1C[C@](O)(C(=O)OC)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](OC(C)=O)/C=C\CCN1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@@H]1/C=C/CCN(C)C(=O)C[C@@](OC)(C(=O)O)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'R,8'E,15'S)-7-chloro-7',15'-dimethoxy-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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-(2-methoxyethoxy)-12'-methyl-13'-methylidenespiro[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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'-carboxylic acid;methyl (3'R,4S,6'R,7'S,8'E,15'R)-7'-acetyloxy-7-chloro-15'-hydroxy-12'-methyl-13'-methylidenespiro[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'-carboxylate?
The InChIKey is FKDUVDIDDKLQIY-CRYPHVBPSA-N. The full InChI is InChI=1S/C40H52ClN3O6.C37H45ClN2O6.C37H47ClN2O6.C35H43ClN2O6/c1-28-24-40(47,38(45)46)31-9-13-37-35(23-31)44(26-39(27-50-37)14-5-6-29-22-32(41)10-12-34(29)39)25-30-8-11-33(30)36(7-3-4-15-42(28)2)49-21-18-43-16-19-48-20-17-43;1-24-20-37(43,35(42)44-4)28-11-15-34-32(19-28)40(22-36(23-45-34)16-7-8-26-18-29(38)12-14-31(26)36)21-27-10-13-30(27)33(46-25(2)41)9-5-6-17-39(24)3;1-25-21-37(43,35(41)42)28-10-14-34-32(20-28)40(23-36(24-46-34)15-6-7-26-19-29(38)11-13-31(26)36)22-27-9-12-30(27)33(45-18-17-44-3)8-4-5-16-39(25)2;1-37-16-5-4-8-30(42-2)27-12-9-24(27)20-38-21-34(15-6-7-23-17-26(36)11-13-28(23)34)22-44-31-14-10-25(18-29(31)38)35(43-3,33(40)41)19-32(37)39/h3,7,9-10,12-13,22-23,30,33,36,47H,1,4-6,8,11,14-21,24-27H2,2H3,(H,45,46);5,9,11-12,14-15,18-19,27,30,33,43H,1,6-8,10,13,16-17,20-23H2,2-4H3;4,8,10-11,13-14,19-20,27,30,33,43H,1,5-7,9,12,15-18,21-24H2,2-3H3,(H,41,42);4,8,10-11,13-14,17-18,24,27,30H,5-7,9,12,15-16,19-22H2,1-3H3,(H,40,41)/b7-3+;9-5-;2*8-4+/t30-,33+,36-,39-,40+;2*27-,30+,33-,36-,37+;24-,27+,30+,34-,35-/m0000/s1.
What are the key properties of (3'R,4S,6'R,7'R,8'E,15'S)-7-chloro-7',15'-dimethoxy-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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-(2-methoxyethoxy)-12'-methyl-13'-methylidenespiro[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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'-carboxylic acid;methyl (3'R,4S,6'R,7'S,8'E,15'R)-7'-acetyloxy-7-chloro-15'-hydroxy-12'-methyl-13'-methylidenespiro[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'-carboxylate?
(3'R,4S,6'R,7'R,8'E,15'S)-7-chloro-7',15'-dimethoxy-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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-(2-methoxyethoxy)-12'-methyl-13'-methylidenespiro[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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'-carboxylic acid;methyl (3'R,4S,6'R,7'S,8'E,15'R)-7'-acetyloxy-7-chloro-15'-hydroxy-12'-methyl-13'-methylidenespiro[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'-carboxylate has a molecular weight of 2629.99 g/mol, XLogP of 23.08, 15 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,4S,6'R,7'R,8'E,15'S)-7-chloro-7',15'-dimethoxy-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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-7'-(2-methoxyethoxy)-12'-methyl-13'-methylidenespiro[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'-carboxylic acid;(3'R,4S,6'R,7'S,8'E,15'R)-7-chloro-15'-hydroxy-12'-methyl-13'-methylidene-7'-(2-morpholin-4-ylethoxy)spiro[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'-carboxylic acid;methyl (3'R,4S,6'R,7'S,8'E,15'R)-7'-acetyloxy-7-chloro-15'-hydroxy-12'-methyl-13'-methylidenespiro[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'-carboxylate is sourced from PubChem (CID 158056867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).