About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-hydroxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2S)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-hydroxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2S)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 161066996) has the molecular formula C157H206Cl4N8O22S4
and a molecular weight of 2827.49 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-hydroxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2S)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.
Frequently Asked Questions
What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-hydroxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2S)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?
The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-hydroxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2S)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 161066996) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-hydroxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2S)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.
What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-hydroxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2S)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?
The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-hydroxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2S)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](C[C@@H](O)C2CC2)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](C[C@@H](OC)C2CC2)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@@H](C[C@]1(OC)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3)C1CC1.CO[C@@H](C[C@]1(OC)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3)C1CC1.
What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-hydroxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2S)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?
The InChIKey is UEDRBNXCAHCRQB-WKAAHPMXSA-N. The full InChI is InChI=1S/C40H53ClN2O5S.2C39H51ClN2O6S.C39H51ClN2O5S/c1-26-8-6-19-40(47-4,22-37(46-3)28-10-11-28)34-15-12-31(34)23-43-24-39(18-7-9-29-20-32(41)14-16-33(29)39)25-48-36-17-13-30(21-35(36)43)38(44)42-49(5,45)27(26)2;2*1-25-7-5-18-39(47-4,21-36(46-3)27-9-10-27)33-14-11-30(33)22-42-23-38(17-6-8-28-19-31(40)13-15-32(28)38)24-48-35-16-12-29(20-34(35)42)37(43)41-49(44,45)26(25)2;1-25-7-5-18-39(46-3,21-35(43)27-9-10-27)33-14-11-30(33)22-42-23-38(17-6-8-28-19-31(40)13-15-32(28)38)24-47-36-16-12-29(20-34(36)42)37(44)41-48(4,45)26(25)2/h6,13-14,16-17,19-21,26-28,31,34,37H,5,7-12,15,18,22-25H2,1-4H3,(H,42,44,45);2*5,12-13,15-16,18-20,25-27,30,33,36H,6-11,14,17,21-24H2,1-4H3,(H,41,43);5,12-13,15-16,18-20,25-27,30,33,35,43H,4,6-11,14,17,21-24H2,1-3H3,(H,41,44,45)/b19-6+;3*18-5+/t26-,27+,31-,34+,37+,39-,40+,49?;2*25-,26+,30-,33+,36-,38-,39+;25-,26+,30-,33+,35+,38-,39+,48?/m0000/s1.
What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-hydroxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2S)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?
(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-hydroxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2S)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 2827.49 g/mol, XLogP of 28.28, 19 rotatable bonds, 5 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,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-hydroxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one;bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2S)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one);(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[(2R)-2-cyclopropyl-2-methoxyethyl]-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 161066996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).