(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-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-16(25),17,19(24)-triene]-15'-one

C174H250Cl4N16O19S4 — CID 160542833

About (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-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-16(25),17,19(24)-triene]-15'-one

(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-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-16(25),17,19(24)-triene]-15'-one (PubChem CID 160542833) has the molecular formula C174H250Cl4N16O19S4 and a molecular weight of 3140.09 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-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-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-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-16(25),17,19(24)-triene]-15'-one
• PubChem CID: 160542833
• Molecular Formula: C174H250Cl4N16O19S4
• Molecular Weight: 3140.09 g/mol
• Exact Mass: 3135.67
• IUPAC Name: (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-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-16(25),17,19(24)-triene]-15'-one
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@](CN2CCN(C(C)C)[C@H](C)C2)(OCC)CCC[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@](CN2CCN(C4COC4)CC2)(OCC)CCC[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@](CN2CCN4CCCC[C@@H]4C2)(OC)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.COCC[C@@H]1[C@@H](C)CCC[C@@](CN2CCN3CCCC[C@@H]3C2)(OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C44H63ClN4O6S.C44H65ClN4O4S.C43H61ClN4O5S.C43H61ClN4O4S/c1-31-8-6-19-44(54-3,29-47-21-22-48-20-5-4-10-36(48)27-47)38-14-11-34(38)26-49-28-43(18-7-9-32-24-35(45)13-15-37(32)43)30-55-40-16-12-33(25-39(40)49)42(50)46-56(51,52)41(31)17-23-53-2;1-8-53-44(28-47-21-22-49(30(2)3)32(5)25-47)20-9-11-31(4)33(6)54(7,51)46-42(50)35-14-18-41-40(24-35)48(26-36-13-16-39(36)44)27-43(29-52-41)19-10-12-34-23-37(45)15-17-38(34)43;1-5-53-43(28-46-18-20-47(21-19-46)36-25-51-26-36)17-6-8-30(2)31(3)54(4,50)45-41(49)33-11-15-40-39(23-33)48(24-34-10-13-38(34)43)27-42(29-52-40)16-7-9-32-22-35(44)12-14-37(32)42;1-30-9-7-19-43(51-3,28-46-21-22-47-20-6-5-11-36(47)26-46)38-15-12-34(38)25-48-27-42(18-8-10-32-23-35(44)14-16-37(32)42)29-52-40-17-13-33(24-39(40)48)41(49)45-53(4,50)31(30)2/h12-13,15-16,24-25,31,34,36,38,41H,4-11,14,17-23,26-30H2,1-3H3,(H,46,50);14-15,17-18,23-24,30-33,36,39H,7-13,16,19-22,25-29H2,1-6H3,(H,46,50,51);11-12,14-15,22-23,30-31,34,36,38H,4-10,13,16-21,24-29H2,1-3H3,(H,45,49,50);13-14,16-17,23-24,30-31,34,36,38H,4-12,15,18-22,25-29H2,1-3H3,(H,45,49,50)/t31-,34-,36+,38+,41+,43-,44-;31-,32+,33+,36-,39+,43-,44-,54?;30-,31+,34-,38+,42-,43-,54?;30-,31+,34-,36+,38+,42-,43-,53?/m0000/s1
• InChIKey: QXADSGYGYQTMHL-HJMUHPQPSA-N
• XLogP: 27.44
• TPSA: 332.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3140.09
LogP ≤ 5	27.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-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-16(25),17,19(24)-triene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-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-16(25),17,19(24)-triene]-15'-one (CID 160542833) is (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-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-16(25),17,19(24)-triene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-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-16(25),17,19(24)-triene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-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-16(25),17,19(24)-triene]-15'-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@](CN2CCN(C(C)C)[C@H](C)C2)(OCC)CCC[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@](CN2CCN(C4COC4)CC2)(OCC)CCC[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@](CN2CCN4CCCC[C@@H]4C2)(OC)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.COCC[C@@H]1[C@@H](C)CCC[C@@](CN2CCN3CCCC[C@@H]3C2)(OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-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-16(25),17,19(24)-triene]-15'-one?

The InChIKey is QXADSGYGYQTMHL-HJMUHPQPSA-N. The full InChI is InChI=1S/C44H63ClN4O6S.C44H65ClN4O4S.C43H61ClN4O5S.C43H61ClN4O4S/c1-31-8-6-19-44(54-3,29-47-21-22-48-20-5-4-10-36(48)27-47)38-14-11-34(38)26-49-28-43(18-7-9-32-24-35(45)13-15-37(32)43)30-55-40-16-12-33(25-39(40)49)42(50)46-56(51,52)41(31)17-23-53-2;1-8-53-44(28-47-21-22-49(30(2)3)32(5)25-47)20-9-11-31(4)33(6)54(7,51)46-42(50)35-14-18-41-40(24-35)48(26-36-13-16-39(36)44)27-43(29-52-41)19-10-12-34-23-37(45)15-17-38(34)43;1-5-53-43(28-46-18-20-47(21-19-46)36-25-51-26-36)17-6-8-30(2)31(3)54(4,50)45-41(49)33-11-15-40-39(23-33)48(24-34-10-13-38(34)43)27-42(29-52-40)16-7-9-32-22-35(44)12-14-37(32)42;1-30-9-7-19-43(51-3,28-46-21-22-47-20-6-5-11-36(47)26-46)38-15-12-34(38)25-48-27-42(18-8-10-32-23-35(44)14-16-37(32)42)29-52-40-17-13-33(24-39(40)48)41(49)45-53(4,50)31(30)2/h12-13,15-16,24-25,31,34,36,38,41H,4-11,14,17-23,26-30H2,1-3H3,(H,46,50);14-15,17-18,23-24,30-33,36,39H,7-13,16,19-22,25-29H2,1-6H3,(H,46,50,51);11-12,14-15,22-23,30-31,34,36,38H,4-10,13,16-21,24-29H2,1-3H3,(H,45,49,50);13-14,16-17,23-24,30-31,34,36,38H,4-12,15,18-22,25-29H2,1-3H3,(H,45,49,50)/t31-,34-,36+,38+,41+,43-,44-;31-,32+,33+,36-,39+,43-,44-,54?;30-,31+,34-,38+,42-,43-,54?;30-,31+,34-,36+,38+,42-,43-,53?/m0000/s1.

What are the key properties of (3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-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-16(25),17,19(24)-triene]-15'-one?

(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-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-16(25),17,19(24)-triene]-15'-one has a molecular weight of 3140.09 g/mol, XLogP of 27.44, 19 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,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7'-[[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]methyl]-7-chloro-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[(3R)-3-methyl-4-propan-2-ylpiperazin-1-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-16(25),17,19(24)-triene]-15'-one;(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-ethoxy-11',12'-dimethyl-13'-methylidene-7'-[[4-(oxetan-3-yl)piperazin-1-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-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 160542833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).