(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7'-[[(8S,9aR)-8-fluoro-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7-chloro-7'-[(8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]-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'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(7-methyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-2-yl)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-8,16(25),17,19(24)-tetraene]-15'-one

C168H221Cl4F5N16O20S4 — CID 159025575

About (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7'-[[(8S,9aR)-8-fluoro-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7-chloro-7'-[(8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]-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'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(7-methyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-2-yl)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-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7'-[[(8S,9aR)-8-fluoro-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7-chloro-7'-[(8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]-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'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(7-methyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-2-yl)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-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 159025575) has the molecular formula C168H221Cl4F5N16O20S4 and a molecular weight of 3149.78 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7'-[[(8S,9aR)-8-fluoro-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7-chloro-7'-[(8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]-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'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(7-methyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-2-yl)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-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7'-[[(8S,9aR)-8-fluoro-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7-chloro-7'-[(8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]-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'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(7-methyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-2-yl)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-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 159025575
• Molecular Formula: C168H221Cl4F5N16O20S4
• Molecular Weight: 3149.78 g/mol
• Exact Mass: 3145.43
• IUPAC Name: (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7'-[[(8S,9aR)-8-fluoro-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7-chloro-7'-[(8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]-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'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(7-methyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-2-yl)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-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CN2CC4(C2)CN(C)C(=O)O4)(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@](CN2CCN4CCC(F)(F)CC4C2)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@]1(CN2CCN3CCC(F)(F)C[C@@H]3C2)/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.CO[C@]1(CN2CCN3CC[C@H](F)C[C@@H]3C2)/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
• InChI: InChI=1S/C43H57ClF2N4O4S.C42H55ClF2N4O5S.C42H56ClFN4O5S.C41H53ClN4O6S/c1-29-7-5-16-42(53-3,27-48-19-20-49-18-17-43(45,46)23-35(49)25-48)37-12-9-33(37)24-50-26-41(15-6-8-31-21-34(44)11-13-36(31)41)28-54-39-14-10-32(22-38(39)50)40(51)47-55(4,52)30(29)2;1-28-6-4-15-41(53-3,26-47-18-19-48-17-16-42(44,45)22-34(48)24-47)36-11-8-32(36)23-49-25-40(14-5-7-30-20-33(43)10-12-35(30)40)27-54-38-13-9-31(21-37(38)49)39(50)46-55(51,52)29(28)2;1-28-6-4-16-42(52-3,26-46-18-19-47-17-14-34(44)22-35(47)24-46)37-11-8-32(37)23-48-25-41(15-5-7-30-20-33(43)10-12-36(30)41)27-53-39-13-9-31(21-38(39)48)40(49)45-54(50,51)29(28)2;1-27-8-6-17-41(50-4,25-45-23-40(24-45)22-44(3)38(48)52-40)34-13-10-31(34)20-46-21-39(16-7-9-29-18-32(42)12-14-33(29)39)26-51-36-15-11-30(19-35(36)46)37(47)43-53(5,49)28(27)2/h5,10-11,13-14,16,21-22,29-30,33,35,37H,4,6-9,12,15,17-20,23-28H2,1-3H3,(H,47,51,52);4,9-10,12-13,15,20-21,28-29,32,34,36H,5-8,11,14,16-19,22-27H2,1-3H3,(H,46,50);4,9-10,12-13,16,20-21,28-29,32,34-35,37H,5-8,11,14-15,17-19,22-27H2,1-3H3,(H,45,49);6,11-12,14-15,17-19,27-28,31,34H,5,7-10,13,16,20-26H2,1-4H3,(H,43,47,49)/b16-5+;15-4+;16-4+;17-6+/t29-,30+,33-,35?,37+,41-,42-,55?;28-,29+,32-,34+,36+,40-,41-;28-,29+,32-,34-,35+,37+,41-,42-;27-,28+,31-,34+,39-,41+,53?/m0000/s1
• InChIKey: JUFVPHILNGKMMH-BOPPRMKUSA-N
• XLogP: 25.76
• TPSA: 357.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 12
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3149.78
LogP ≤ 5	25.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7'-[[(8S,9aR)-8-fluoro-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7-chloro-7'-[(8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]-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'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(7-methyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-2-yl)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-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7'-[[(8S,9aR)-8-fluoro-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7-chloro-7'-[(8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]-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'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(7-methyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-2-yl)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-8,16(25),17,19(24)-tetraene]-15'-one (CID 159025575) is (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7'-[[(8S,9aR)-8-fluoro-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7-chloro-7'-[(8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]-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'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(7-methyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-2-yl)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-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7'-[[(8S,9aR)-8-fluoro-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7-chloro-7'-[(8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]-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'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(7-methyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-2-yl)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-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7'-[[(8S,9aR)-8-fluoro-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7-chloro-7'-[(8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]-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'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(7-methyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-2-yl)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-8,16(25),17,19(24)-tetraene]-15'-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CN2CC4(C2)CN(C)C(=O)O4)(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@](CN2CCN4CCC(F)(F)CC4C2)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@]1(CN2CCN3CCC(F)(F)C[C@@H]3C2)/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.CO[C@]1(CN2CCN3CC[C@H](F)C[C@@H]3C2)/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.

What is the InChIKey of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7'-[[(8S,9aR)-8-fluoro-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7-chloro-7'-[(8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]-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'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(7-methyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-2-yl)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-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is JUFVPHILNGKMMH-BOPPRMKUSA-N. The full InChI is InChI=1S/C43H57ClF2N4O4S.C42H55ClF2N4O5S.C42H56ClFN4O5S.C41H53ClN4O6S/c1-29-7-5-16-42(53-3,27-48-19-20-49-18-17-43(45,46)23-35(49)25-48)37-12-9-33(37)24-50-26-41(15-6-8-31-21-34(44)11-13-36(31)41)28-54-39-14-10-32(22-38(39)50)40(51)47-55(4,52)30(29)2;1-28-6-4-15-41(53-3,26-47-18-19-48-17-16-42(44,45)22-34(48)24-47)36-11-8-32(36)23-49-25-40(14-5-7-30-20-33(43)10-12-35(30)40)27-54-38-13-9-31(21-37(38)49)39(50)46-55(51,52)29(28)2;1-28-6-4-16-42(52-3,26-46-18-19-47-17-14-34(44)22-35(47)24-46)37-11-8-32(37)23-48-25-41(15-5-7-30-20-33(43)10-12-36(30)41)27-53-39-13-9-31(21-38(39)48)40(49)45-54(50,51)29(28)2;1-27-8-6-17-41(50-4,25-45-23-40(24-45)22-44(3)38(48)52-40)34-13-10-31(34)20-46-21-39(16-7-9-29-18-32(42)12-14-33(29)39)26-51-36-15-11-30(19-35(36)46)37(47)43-53(5,49)28(27)2/h5,10-11,13-14,16,21-22,29-30,33,35,37H,4,6-9,12,15,17-20,23-28H2,1-3H3,(H,47,51,52);4,9-10,12-13,15,20-21,28-29,32,34,36H,5-8,11,14,16-19,22-27H2,1-3H3,(H,46,50);4,9-10,12-13,16,20-21,28-29,32,34-35,37H,5-8,11,14-15,17-19,22-27H2,1-3H3,(H,45,49);6,11-12,14-15,17-19,27-28,31,34H,5,7-10,13,16,20-26H2,1-4H3,(H,43,47,49)/b16-5+;15-4+;16-4+;17-6+/t29-,30+,33-,35?,37+,41-,42-,55?;28-,29+,32-,34+,36+,40-,41-;28-,29+,32-,34-,35+,37+,41-,42-;27-,28+,31-,34+,39-,41+,53?/m0000/s1.

What are the key properties of (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7'-[[(8S,9aR)-8-fluoro-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7-chloro-7'-[(8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]-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'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(7-methyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-2-yl)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-8,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7'-[[(8S,9aR)-8-fluoro-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7-chloro-7'-[(8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]-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'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(7-methyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-2-yl)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-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 3149.78 g/mol, XLogP of 25.76, 12 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R,8'E,11'S,12'R)-7'-[[(9aR)-8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7'-[[(8S,9aR)-8-fluoro-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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'R,8'E,11'S,12'R)-7-chloro-7'-[(8,8-difluoro-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)methyl]-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'-methoxy-11',12'-dimethyl-13'-methylidene-7'-[(7-methyl-6-oxo-5-oxa-2,7-diazaspiro[3.4]octan-2-yl)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-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 159025575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).