(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-13'-[(6-methoxy-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

C160H203N29O20S4 — CID 157076887

About (3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-13'-[(6-methoxy-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one

(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-13'-[(6-methoxy-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (PubChem CID 157076887) has the molecular formula C160H203N29O20S4 and a molecular weight of 2980.83 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-13'-[(6-methoxy-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-13'-[(6-methoxy-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• PubChem CID: 157076887
• Molecular Formula: C160H203N29O20S4
• Molecular Weight: 2980.83 g/mol
• Exact Mass: 2978.46
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-13'-[(6-methoxy-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one
• SMILES: COC1CN(C(=O)NS2(=O)=NC(=O)c3ccc4c(n3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(C)ccc32)CO4)C1.CO[C@H]1/C=C/C[C@H](C)CS(=O)(Nc2nc(NCCN3CCOCC3)nc3nn(C)cc23)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.CO[C@H]1/C=C/C[C@H](C)CS(=O)(Nc2ncnc3nn(C)cc23)=NC(=O)c2ccc3c(n2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.COc1nc(NS2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(C)ccc32)CO4)c2cn(C)nc2n1
• InChI: InChI=1S/C45H59N9O5S.C40H49N7O5S.C38H46N8O4S.C37H49N5O6S/c1-30-10-14-37-32(23-30)8-6-16-45(37)28-54-25-34-11-13-35(34)39(57-4)9-5-7-31(2)27-60(56,51-43(55)33-12-15-40(59-29-45)38(54)24-33)50-42-36-26-52(3)49-41(36)47-44(48-42)46-17-18-53-19-21-58-22-20-53;1-25-11-15-32-27(18-25)9-7-17-40(32)23-47-20-29-12-14-30(29)34(50-4)10-6-8-26(2)22-53(49,45-38(48)28-13-16-35(52-24-40)33(47)19-28)44-37-31-21-46(3)43-36(31)41-39(42-37)51-5;1-24-10-13-30-26(17-24)8-6-16-38(30)21-46-18-27-11-12-28(27)32(49-4)9-5-7-25(2)20-51(48,43-35-29-19-45(3)42-34(29)39-23-40-35)44-37(47)31-14-15-33(50-22-38)36(46)41-31;1-24-10-13-30-26(17-24)8-6-16-37(30)22-42-18-27-11-12-29(27)32(47-4)9-5-7-25(2)21-49(45,40-36(44)41-19-28(20-41)46-3)39-35(43)31-14-15-33(48-23-37)34(42)38-31/h5,9-10,12,14-15,23-24,26,31,34-35,39H,6-8,11,13,16-22,25,27-29H2,1-4H3,(H2,46,47,48,49,50,51,55,56);6,10-11,13,15-16,18-19,21,26,29-30,34H,7-9,12,14,17,20,22-24H2,1-5H3,(H,41,42,43,44,45,48,49);5,9-10,13-15,17,19,23,25,27-28,32H,6-8,11-12,16,18,20-22H2,1-4H3,(H,39,40,42,43,44,47,48);5,9-10,13-15,17,25,27-29,32H,6-8,11-12,16,18-23H2,1-4H3,(H,39,40,43,44,45)/b9-5+;10-6+;2*9-5+/t31-,34-,35+,39-,45-,60?;26-,29-,30+,34-,40-,53?;25-,27-,28+,32-,38-,51?;25-,27-,29+,32-,37-,49?/m0000/s1
• InChIKey: ADBNPLGURRXZIW-XQUUMUDPSA-N
• XLogP: 23.46
• TPSA: 540.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 17
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2980.83
LogP ≤ 5	23.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-13'-[(6-methoxy-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-13'-[(6-methoxy-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one (CID 157076887) is (3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-13'-[(6-methoxy-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-13'-[(6-methoxy-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-13'-[(6-methoxy-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is COC1CN(C(=O)NS2(=O)=NC(=O)c3ccc4c(n3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(C)ccc32)CO4)C1.CO[C@H]1/C=C/C[C@H](C)CS(=O)(Nc2nc(NCCN3CCOCC3)nc3nn(C)cc23)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.CO[C@H]1/C=C/C[C@H](C)CS(=O)(Nc2ncnc3nn(C)cc23)=NC(=O)c2ccc3c(n2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.COc1nc(NS2(=O)=NC(=O)c3ccc4c(c3)N(C[C@@H]3CC[C@H]3[C@@H](OC)/C=C/C[C@H](C)C2)C[C@@]2(CCCc3cc(C)ccc32)CO4)c2cn(C)nc2n1.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-13'-[(6-methoxy-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

The InChIKey is ADBNPLGURRXZIW-XQUUMUDPSA-N. The full InChI is InChI=1S/C45H59N9O5S.C40H49N7O5S.C38H46N8O4S.C37H49N5O6S/c1-30-10-14-37-32(23-30)8-6-16-45(37)28-54-25-34-11-13-35(34)39(57-4)9-5-7-31(2)27-60(56,51-43(55)33-12-15-40(59-29-45)38(54)24-33)50-42-36-26-52(3)49-41(36)47-44(48-42)46-17-18-53-19-21-58-22-20-53;1-25-11-15-32-27(18-25)9-7-17-40(32)23-47-20-29-12-14-30(29)34(50-4)10-6-8-26(2)22-53(49,45-38(48)28-13-16-35(52-24-40)33(47)19-28)44-37-31-21-46(3)43-36(31)41-39(42-37)51-5;1-24-10-13-30-26(17-24)8-6-16-38(30)21-46-18-27-11-12-28(27)32(49-4)9-5-7-25(2)20-51(48,43-35-29-19-45(3)42-34(29)39-23-40-35)44-37(47)31-14-15-33(50-22-38)36(46)41-31;1-24-10-13-30-26(17-24)8-6-16-37(30)22-42-18-27-11-12-29(27)32(47-4)9-5-7-25(2)21-49(45,40-36(44)41-19-28(20-41)46-3)39-35(43)31-14-15-33(48-23-37)34(42)38-31/h5,9-10,12,14-15,23-24,26,31,34-35,39H,6-8,11,13,16-22,25,27-29H2,1-4H3,(H2,46,47,48,49,50,51,55,56);6,10-11,13,15-16,18-19,21,26,29-30,34H,7-9,12,14,17,20,22-24H2,1-5H3,(H,41,42,43,44,45,48,49);5,9-10,13-15,17,19,23,25,27-28,32H,6-8,11-12,16,18,20-22H2,1-4H3,(H,39,40,42,43,44,47,48);5,9-10,13-15,17,25,27-29,32H,6-8,11-12,16,18-23H2,1-4H3,(H,39,40,43,44,45)/b9-5+;10-6+;2*9-5+/t31-,34-,35+,39-,45-,60?;26-,29-,30+,34-,40-,53?;25-,27-,28+,32-,38-,51?;25-,27-,29+,32-,37-,49?/m0000/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-13'-[(6-methoxy-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one?

(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-13'-[(6-methoxy-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one has a molecular weight of 2980.83 g/mol, XLogP of 23.46, 17 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[[2-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13'-[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one;3-methoxy-N-[(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-7,11'-dimethyl-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14,25-triazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]azetidine-1-carboxamide;(3'R,4S,6'R,7'S,8'E,11'S)-7'-methoxy-13'-[(6-methoxy-2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-7,11'-dimethyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-15'-one is sourced from PubChem (CID 157076887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).