(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-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-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C172H245Cl4N19O27S4 — CID 159290478

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-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-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-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-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 159290478) has the molecular formula C172H245Cl4N19O27S4 and a molecular weight of 3281.04 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-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-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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'S,8'E,11'S,12'R)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-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-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 159290478
• Molecular Formula: C172H245Cl4N19O27S4
• Molecular Weight: 3281.04 g/mol
• Exact Mass: 3276.60
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-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-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CC[C@@H]1[C@@H](C)C/C=C/[C@](CN2CCN3CCOC[C@@H]3C2)(OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.COCC[C@@H]1[C@@H](C)C/C=C/[C@](CN2CCN(C(C)(C)COC)CC2)(OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(nc32)C(=O)NS1(=O)=O.COCC[C@@H]1[C@@H](C)C/C=C/[C@](CN2CCN(C(C)C)CC2)(OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(nc32)C(=O)NS1(=O)=O.COCC[C@@H]1[C@@H](C)C/C=C/[C@](CN2CCN(C(COC)COC)CC2)(OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(nc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C44H64ClN5O8S.C44H64ClN5O7S.C42H60ClN5O6S.C42H57ClN4O6S/c1-31-8-6-18-44(57-5,29-48-19-21-49(22-20-48)35(26-55-3)27-56-4)37-12-10-33(37)25-50-28-43(17-7-9-32-24-34(45)11-13-36(32)43)30-58-39-15-14-38(46-41(39)50)42(51)47-59(52,53)40(31)16-23-54-2;1-31-9-7-19-44(56-6,28-48-20-22-50(23-21-48)42(2,3)29-55-5)36-13-11-33(36)26-49-27-43(18-8-10-32-25-34(45)12-14-35(32)43)30-57-38-16-15-37(46-40(38)49)41(51)47-58(52,53)39(31)17-24-54-4;1-29(2)47-21-19-46(20-22-47)27-42(53-5)18-6-8-30(3)38(16-23-52-4)55(50,51)45-40(49)36-14-15-37-39(44-36)48(25-32-10-12-35(32)42)26-41(28-54-37)17-7-9-31-24-33(43)11-13-34(31)41;1-4-39-29(2)7-5-16-42(51-3,27-45-17-18-46-19-20-52-25-34(46)24-45)36-12-9-32(36)23-47-26-41(15-6-8-30-21-33(43)11-13-35(30)41)28-53-38-14-10-31(22-37(38)47)40(48)44-54(39,49)50/h6,11,13-15,18,24,31,33,35,37,40H,7-10,12,16-17,19-23,25-30H2,1-5H3,(H,47,51);7,12,14-16,19,25,31,33,36,39H,8-11,13,17-18,20-24,26-30H2,1-6H3,(H,47,51);6,11,13-15,18,24,29-30,32,35,38H,7-10,12,16-17,19-23,25-28H2,1-5H3,(H,45,49);5,10-11,13-14,16,21-22,29,32,34,36,39H,4,6-9,12,15,17-20,23-28H2,1-3H3,(H,44,48)/b18-6+;19-7+;18-6+;16-5+/t31-,33-,37+,40+,43-,44+;31-,33-,36+,39+,43-,44+;30-,32-,35+,38+,41-,42+;29-,32-,34-,36+,39+,41-,42+/m0000/s1
• InChIKey: LAAZAJAAEJYAFM-XZLFJBNLSA-N
• XLogP: 22.06
• TPSA: 468.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3281.04
LogP ≤ 5	22.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-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-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-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-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 159290478) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-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-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-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-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-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-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is CC[C@@H]1[C@@H](C)C/C=C/[C@](CN2CCN3CCOC[C@@H]3C2)(OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.COCC[C@@H]1[C@@H](C)C/C=C/[C@](CN2CCN(C(C)(C)COC)CC2)(OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(nc32)C(=O)NS1(=O)=O.COCC[C@@H]1[C@@H](C)C/C=C/[C@](CN2CCN(C(C)C)CC2)(OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(nc32)C(=O)NS1(=O)=O.COCC[C@@H]1[C@@H](C)C/C=C/[C@](CN2CCN(C(COC)COC)CC2)(OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(nc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-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-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is LAAZAJAAEJYAFM-XZLFJBNLSA-N. The full InChI is InChI=1S/C44H64ClN5O8S.C44H64ClN5O7S.C42H60ClN5O6S.C42H57ClN4O6S/c1-31-8-6-18-44(57-5,29-48-19-21-49(22-20-48)35(26-55-3)27-56-4)37-12-10-33(37)25-50-28-43(17-7-9-32-24-34(45)11-13-36(32)43)30-58-39-15-14-38(46-41(39)50)42(51)47-59(52,53)40(31)16-23-54-2;1-31-9-7-19-44(56-6,28-48-20-22-50(23-21-48)42(2,3)29-55-5)36-13-11-33(36)26-49-27-43(18-8-10-32-25-34(45)12-14-35(32)43)30-57-38-16-15-37(46-40(38)49)41(51)47-58(52,53)39(31)17-24-54-4;1-29(2)47-21-19-46(20-22-47)27-42(53-5)18-6-8-30(3)38(16-23-52-4)55(50,51)45-40(49)36-14-15-37-39(44-36)48(25-32-10-12-35(32)42)26-41(28-54-37)17-7-9-31-24-33(43)11-13-34(31)41;1-4-39-29(2)7-5-16-42(51-3,27-45-17-18-46-19-20-52-25-34(46)24-45)36-12-9-32(36)23-47-26-41(15-6-8-30-21-33(43)11-13-35(30)41)28-53-38-14-10-31(22-37(38)47)40(48)44-54(39,49)50/h6,11,13-15,18,24,31,33,35,37,40H,7-10,12,16-17,19-23,25-30H2,1-5H3,(H,47,51);7,12,14-16,19,25,31,33,36,39H,8-11,13,17-18,20-24,26-30H2,1-6H3,(H,47,51);6,11,13-15,18,24,29-30,32,35,38H,7-10,12,16-17,19-23,25-28H2,1-5H3,(H,45,49);5,10-11,13-14,16,21-22,29,32,34,36,39H,4,6-9,12,15,17-20,23-28H2,1-3H3,(H,44,48)/b18-6+;19-7+;18-6+;16-5+/t31-,33-,37+,40+,43-,44+;31-,33-,36+,39+,43-,44+;30-,32-,35+,38+,41-,42+;29-,32-,34-,36+,39+,41-,42+/m0000/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-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-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-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-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 3281.04 g/mol, XLogP of 22.06, 31 rotatable bonds, 4 hydrogen bond donors, and 42 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'-[[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]methyl]-7-chloro-12'-ethyl-7'-methoxy-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-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]methyl]-11'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[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-12'-(2-methoxyethyl)-11'-methyl-13',13'-dioxo-7'-[(4-propan-2-ylpiperazin-1-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 159290478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).