CID 158961912

C354H465B7Cl14F27N42O55 — CID 158961912

IUPAC—
SMILESC.C=CCOC(=O)CC(C(=O)O)[C@H](C)OC(C)(C)C.C=CCOC(=O)N[C@H](C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC)CC(F)(F)F)C1)[C@H](C)OC(C)(C)C.CC(=O)C[C@@H](CC(F)(F)F)C(=O)O.CC(C)(C)OC(=O)C[C@@H](CC(F)(F)F)C(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.CN(C)C.COC(=O)C[C@@H](CC(F)(F)F)C(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.COC(=O)C[C@@H](CC(F)(F)F)C(=O)N1CCC[C@](Cc2ccc(Cl)cc2)(NC(=O)[C@@H](N)[C@H](C)OC(C)(C)C)C1.COC(=O)C[C@@H](CC(F)(F)F)C(=O)N1CCC[C@](Cc2ccc(Cl)cc2)(NC(=O)[C@@H](NC(=O)[C@@H](C)NCc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)[C@H](C)OC(C)(C)C)C1.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)O.C[C@H](O)C1CC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.C[C@H](OC(C)(C)C)[C@@H]1CC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.C[C@H](OC(C)(C)C)[C@H](NC(=O)[C@@H](C)NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)CC(F)(F)F)C1.N[C@@]1(Cc2ccc(Cl)cc2)CCCNC1.[B][B]B([B])B([B])[B]
InChIInChI=1S/C50H64Cl2F3N7O7.C50H61Cl2F3N6O6.C49H62Cl2F3N7O7.C46H53Cl2F3N6O6.C31H43ClF3N3O7.C27H39ClF3N3O5.C24H28ClN3O3.C22H30ClF3N2O3.C19H24ClF3N2O3.C13H22O5.C12H17ClN2.C7H9F3O3.C3H9N.CH4.B7/c1-31(56-27-35-13-18-38(52)24-41(35)68-39-19-14-34(15-20-39)40-28-57-42(61(40)8)29-60(6)7)45(64)58-44(32(2)69-48(3,4)5)46(65)59-49(25-33-11-16-37(51)17-12-33)21-10-22-62(30-49)47(66)36(23-43(63)67-9)26-50(53,54)55;1-31-42(62)24-40(32(2)67-48(3,4)5)46(64)57-49(25-33-10-15-37(51)16-11-33)20-9-21-60(30-49)47(65)36(26-50(53,54)55)22-45(63)61(31)28-35-12-17-38(52)23-43(35)66-39-18-13-34(14-19-39)41-27-56-44(59(41)8)29-58(6)7;1-30(55-26-34-12-17-37(51)23-40(34)67-38-18-13-33(14-19-38)39-27-56-41(60(39)8)28-59(6)7)44(64)57-43(31(2)68-47(3,4)5)45(65)58-48(24-32-10-15-36(50)16-11-32)20-9-21-61(29-48)46(66)35(22-42(62)63)25-49(52,53)54;1-28-39(59)21-37(29(2)58)43(61)53-45(22-30-7-12-34(47)13-8-30)17-6-18-56(27-45)44(62)33(23-46(49,50)51)19-42(60)57(28)25-32-9-14-35(48)20-40(32)63-36-15-10-31(11-16-36)38-24-52-41(55(38)5)26-54(3)4;1-7-15-44-28(42)36-25(20(2)45-29(3,4)5)26(40)37-30(17-21-9-11-23(32)12-10-21)13-8-14-38(19-30)27(41)22(16-24(39)43-6)18-31(33,34)35;1-17(39-25(2,3)4)22(32)23(36)33-26(14-18-7-9-20(28)10-8-18)11-6-12-34(16-26)24(37)19(13-21(35)38-5)15-27(29,30)31;1-16(24(29)30)5-6-18-7-10-19(25)13-22(18)31-20-11-8-17(9-12-20)21-14-26-23(28(21)4)15-27(2)3;1-20(2,3)31-18(29)11-16(13-22(24,25)26)19(30)28-10-4-9-21(27,14-28)12-15-5-7-17(23)8-6-15;1-28-16(26)9-14(11-19(21,22)23)17(27)25-8-2-7-18(24,12-25)10-13-3-5-15(20)6-4-13;1-6-7-17-11(14)8-10(12(15)16)9(2)18-13(3,4)5;13-11-4-2-10(3-5-11)8-12(14)6-1-7-15-9-12;1-4(11)2-5(6(12)13)3-7(8,9)10;1-4(2)3;;1-5-7(4)6(2)3/h11-20,24,28,31-32,36,44,56H,10,21-23,25-27,29-30H2,1-9H3,(H,58,64)(H,59,65);10-19,23,27,31-32,36,40H,9,20-22,24-26,28-30H2,1-8H3,(H,57,64);10-19,23,27,30-31,35,43,55H,9,20-22,24-26,28-29H2,1-8H3,(H,57,64)(H,58,65)(H,62,63);7-16,20,24,28-29,33,37,58H,6,17-19,21-23,25-27H2,1-5H3,(H,53,61);7,9-12,20,22,25H,1,8,13-19H2,2-6H3,(H,36,42)(H,37,40);7-10,17,19,22H,6,11-16,32H2,1-5H3,(H,33,36);7-14,16H,5-6,15H2,1-4H3,(H,29,30);5-8,16H,4,9-14,27H2,1-3H3;3-6,14H,2,7-12,24H2,1H3;6,9-10H,1,7-8H2,2-5H3,(H,15,16);2-5,15H,1,6-9,14H2;5H,2-3H2,1H3,(H,12,13);1-3H3;1H4;/t31-,32+,36+,44+,49-;31-,32-,36-,40-,49+;30-,31+,35+,43+,48-;28-,29-,33-,37?,45+;20-,22-,25-,30+;17-,19-,22-,26+;16-;16-,21+;14-,18+;9-,10?;12-;5-;;;/m101000100010.../s1
InChIKeyFKHOHDVHALRQMI-NMYHDOIHSA-N
MW7273.83 g/mol
LogP59.32
Rot. Bonds122

About CID 158961912

CID 158961912 (PubChem CID 158961912) has the molecular formula C354H465B7Cl14F27N42O55 and a molecular weight of 7273.83 g/mol.

Molecular Properties

Compound NameCID 158961912
PubChem CID158961912
Molecular FormulaC354H465B7Cl14F27N42O55
Molecular Weight7273.83 g/mol
Exact Mass7264.07
IUPAC Name—
SMILESC.C=CCOC(=O)CC(C(=O)O)[C@H](C)OC(C)(C)C.C=CCOC(=O)N[C@H](C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC)CC(F)(F)F)C1)[C@H](C)OC(C)(C)C.CC(=O)C[C@@H](CC(F)(F)F)C(=O)O.CC(C)(C)OC(=O)C[C@@H](CC(F)(F)F)C(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.CN(C)C.COC(=O)C[C@@H](CC(F)(F)F)C(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.COC(=O)C[C@@H](CC(F)(F)F)C(=O)N1CCC[C@](Cc2ccc(Cl)cc2)(NC(=O)[C@@H](N)[C@H](C)OC(C)(C)C)C1.COC(=O)C[C@@H](CC(F)(F)F)C(=O)N1CCC[C@](Cc2ccc(Cl)cc2)(NC(=O)[C@@H](NC(=O)[C@@H](C)NCc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)[C@H](C)OC(C)(C)C)C1.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)O.C[C@H](O)C1CC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.C[C@H](OC(C)(C)C)[C@@H]1CC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.C[C@H](OC(C)(C)C)[C@H](NC(=O)[C@@H](C)NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)CC(F)(F)F)C1.N[C@@]1(Cc2ccc(Cl)cc2)CCCNC1.[B][B]B([B])B([B])[B]
InChIInChI=1S/C50H64Cl2F3N7O7.C50H61Cl2F3N6O6.C49H62Cl2F3N7O7.C46H53Cl2F3N6O6.C31H43ClF3N3O7.C27H39ClF3N3O5.C24H28ClN3O3.C22H30ClF3N2O3.C19H24ClF3N2O3.C13H22O5.C12H17ClN2.C7H9F3O3.C3H9N.CH4.B7/c1-31(56-27-35-13-18-38(52)24-41(35)68-39-19-14-34(15-20-39)40-28-57-42(61(40)8)29-60(6)7)45(64)58-44(32(2)69-48(3,4)5)46(65)59-49(25-33-11-16-37(51)17-12-33)21-10-22-62(30-49)47(66)36(23-43(63)67-9)26-50(53,54)55;1-31-42(62)24-40(32(2)67-48(3,4)5)46(64)57-49(25-33-10-15-37(51)16-11-33)20-9-21-60(30-49)47(65)36(26-50(53,54)55)22-45(63)61(31)28-35-12-17-38(52)23-43(35)66-39-18-13-34(14-19-39)41-27-56-44(59(41)8)29-58(6)7;1-30(55-26-34-12-17-37(51)23-40(34)67-38-18-13-33(14-19-38)39-27-56-41(60(39)8)28-59(6)7)44(64)57-43(31(2)68-47(3,4)5)45(65)58-48(24-32-10-15-36(50)16-11-32)20-9-21-61(29-48)46(66)35(22-42(62)63)25-49(52,53)54;1-28-39(59)21-37(29(2)58)43(61)53-45(22-30-7-12-34(47)13-8-30)17-6-18-56(27-45)44(62)33(23-46(49,50)51)19-42(60)57(28)25-32-9-14-35(48)20-40(32)63-36-15-10-31(11-16-36)38-24-52-41(55(38)5)26-54(3)4;1-7-15-44-28(42)36-25(20(2)45-29(3,4)5)26(40)37-30(17-21-9-11-23(32)12-10-21)13-8-14-38(19-30)27(41)22(16-24(39)43-6)18-31(33,34)35;1-17(39-25(2,3)4)22(32)23(36)33-26(14-18-7-9-20(28)10-8-18)11-6-12-34(16-26)24(37)19(13-21(35)38-5)15-27(29,30)31;1-16(24(29)30)5-6-18-7-10-19(25)13-22(18)31-20-11-8-17(9-12-20)21-14-26-23(28(21)4)15-27(2)3;1-20(2,3)31-18(29)11-16(13-22(24,25)26)19(30)28-10-4-9-21(27,14-28)12-15-5-7-17(23)8-6-15;1-28-16(26)9-14(11-19(21,22)23)17(27)25-8-2-7-18(24,12-25)10-13-3-5-15(20)6-4-13;1-6-7-17-11(14)8-10(12(15)16)9(2)18-13(3,4)5;13-11-4-2-10(3-5-11)8-12(14)6-1-7-15-9-12;1-4(11)2-5(6(12)13)3-7(8,9)10;1-4(2)3;;1-5-7(4)6(2)3/h11-20,24,28,31-32,36,44,56H,10,21-23,25-27,29-30H2,1-9H3,(H,58,64)(H,59,65);10-19,23,27,31-32,36,40H,9,20-22,24-26,28-30H2,1-8H3,(H,57,64);10-19,23,27,30-31,35,43,55H,9,20-22,24-26,28-29H2,1-8H3,(H,57,64)(H,58,65)(H,62,63);7-16,20,24,28-29,33,37,58H,6,17-19,21-23,25-27H2,1-5H3,(H,53,61);7,9-12,20,22,25H,1,8,13-19H2,2-6H3,(H,36,42)(H,37,40);7-10,17,19,22H,6,11-16,32H2,1-5H3,(H,33,36);7-14,16H,5-6,15H2,1-4H3,(H,29,30);5-8,16H,4,9-14,27H2,1-3H3;3-6,14H,2,7-12,24H2,1H3;6,9-10H,1,7-8H2,2-5H3,(H,15,16);2-5,15H,1,6-9,14H2;5H,2-3H2,1H3,(H,12,13);1-3H3;1H4;/t31-,32+,36+,44+,49-;31-,32-,36-,40-,49+;30-,31+,35+,43+,48-;28-,29-,33-,37?,45+;20-,22-,25-,30+;17-,19-,22-,26+;16-;16-,21+;14-,18+;9-,10?;12-;5-;;;/m101000100010.../s1
InChIKeyFKHOHDVHALRQMI-NMYHDOIHSA-N
XLogP59.32
TPSA1202.91 Ų
H-Bond Donors21
H-Bond Acceptors74
Rotatable Bonds122
Heavy Atoms499
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5007273.83
LogP ≤ 559.32
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1074

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Frequently Asked Questions

What is the IUPAC name of CID 158961912?
The IUPAC name of CID 158961912 (CID 158961912) is not available.
What is the SMILES notation for CID 158961912?
The canonical SMILES for CID 158961912 is C.C=CCOC(=O)CC(C(=O)O)[C@H](C)OC(C)(C)C.C=CCOC(=O)N[C@H](C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)OC)CC(F)(F)F)C1)[C@H](C)OC(C)(C)C.CC(=O)C[C@@H](CC(F)(F)F)C(=O)O.CC(C)(C)OC(=O)C[C@@H](CC(F)(F)F)C(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.CN(C)C.COC(=O)C[C@@H](CC(F)(F)F)C(=O)N1CCC[C@@](N)(Cc2ccc(Cl)cc2)C1.COC(=O)C[C@@H](CC(F)(F)F)C(=O)N1CCC[C@](Cc2ccc(Cl)cc2)(NC(=O)[C@@H](N)[C@H](C)OC(C)(C)C)C1.COC(=O)C[C@@H](CC(F)(F)F)C(=O)N1CCC[C@](Cc2ccc(Cl)cc2)(NC(=O)[C@@H](NC(=O)[C@@H](C)NCc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)[C@H](C)OC(C)(C)C)C1.C[C@H](CCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)O.C[C@H](O)C1CC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.C[C@H](OC(C)(C)C)[C@@H]1CC(=O)[C@H](C)N(Cc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)NC1=O.C[C@H](OC(C)(C)C)[C@H](NC(=O)[C@@H](C)NCc1ccc(Cl)cc1Oc1ccc(-c2cnc(CN(C)C)n2C)cc1)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)[C@@H](CC(=O)O)CC(F)(F)F)C1.N[C@@]1(Cc2ccc(Cl)cc2)CCCNC1.[B][B]B([B])B([B])[B].
What is the InChIKey of CID 158961912?
The InChIKey is FKHOHDVHALRQMI-NMYHDOIHSA-N. The full InChI is InChI=1S/C50H64Cl2F3N7O7.C50H61Cl2F3N6O6.C49H62Cl2F3N7O7.C46H53Cl2F3N6O6.C31H43ClF3N3O7.C27H39ClF3N3O5.C24H28ClN3O3.C22H30ClF3N2O3.C19H24ClF3N2O3.C13H22O5.C12H17ClN2.C7H9F3O3.C3H9N.CH4.B7/c1-31(56-27-35-13-18-38(52)24-41(35)68-39-19-14-34(15-20-39)40-28-57-42(61(40)8)29-60(6)7)45(64)58-44(32(2)69-48(3,4)5)46(65)59-49(25-33-11-16-37(51)17-12-33)21-10-22-62(30-49)47(66)36(23-43(63)67-9)26-50(53,54)55;1-31-42(62)24-40(32(2)67-48(3,4)5)46(64)57-49(25-33-10-15-37(51)16-11-33)20-9-21-60(30-49)47(65)36(26-50(53,54)55)22-45(63)61(31)28-35-12-17-38(52)23-43(35)66-39-18-13-34(14-19-39)41-27-56-44(59(41)8)29-58(6)7;1-30(55-26-34-12-17-37(51)23-40(34)67-38-18-13-33(14-19-38)39-27-56-41(60(39)8)28-59(6)7)44(64)57-43(31(2)68-47(3,4)5)45(65)58-48(24-32-10-15-36(50)16-11-32)20-9-21-61(29-48)46(66)35(22-42(62)63)25-49(52,53)54;1-28-39(59)21-37(29(2)58)43(61)53-45(22-30-7-12-34(47)13-8-30)17-6-18-56(27-45)44(62)33(23-46(49,50)51)19-42(60)57(28)25-32-9-14-35(48)20-40(32)63-36-15-10-31(11-16-36)38-24-52-41(55(38)5)26-54(3)4;1-7-15-44-28(42)36-25(20(2)45-29(3,4)5)26(40)37-30(17-21-9-11-23(32)12-10-21)13-8-14-38(19-30)27(41)22(16-24(39)43-6)18-31(33,34)35;1-17(39-25(2,3)4)22(32)23(36)33-26(14-18-7-9-20(28)10-8-18)11-6-12-34(16-26)24(37)19(13-21(35)38-5)15-27(29,30)31;1-16(24(29)30)5-6-18-7-10-19(25)13-22(18)31-20-11-8-17(9-12-20)21-14-26-23(28(21)4)15-27(2)3;1-20(2,3)31-18(29)11-16(13-22(24,25)26)19(30)28-10-4-9-21(27,14-28)12-15-5-7-17(23)8-6-15;1-28-16(26)9-14(11-19(21,22)23)17(27)25-8-2-7-18(24,12-25)10-13-3-5-15(20)6-4-13;1-6-7-17-11(14)8-10(12(15)16)9(2)18-13(3,4)5;13-11-4-2-10(3-5-11)8-12(14)6-1-7-15-9-12;1-4(11)2-5(6(12)13)3-7(8,9)10;1-4(2)3;;1-5-7(4)6(2)3/h11-20,24,28,31-32,36,44,56H,10,21-23,25-27,29-30H2,1-9H3,(H,58,64)(H,59,65);10-19,23,27,31-32,36,40H,9,20-22,24-26,28-30H2,1-8H3,(H,57,64);10-19,23,27,30-31,35,43,55H,9,20-22,24-26,28-29H2,1-8H3,(H,57,64)(H,58,65)(H,62,63);7-16,20,24,28-29,33,37,58H,6,17-19,21-23,25-27H2,1-5H3,(H,53,61);7,9-12,20,22,25H,1,8,13-19H2,2-6H3,(H,36,42)(H,37,40);7-10,17,19,22H,6,11-16,32H2,1-5H3,(H,33,36);7-14,16H,5-6,15H2,1-4H3,(H,29,30);5-8,16H,4,9-14,27H2,1-3H3;3-6,14H,2,7-12,24H2,1H3;6,9-10H,1,7-8H2,2-5H3,(H,15,16);2-5,15H,1,6-9,14H2;5H,2-3H2,1H3,(H,12,13);1-3H3;1H4;/t31-,32+,36+,44+,49-;31-,32-,36-,40-,49+;30-,31+,35+,43+,48-;28-,29-,33-,37?,45+;20-,22-,25-,30+;17-,19-,22-,26+;16-;16-,21+;14-,18+;9-,10?;12-;5-;;;/m101000100010.../s1.
What are the key properties of CID 158961912?
CID 158961912 has a molecular weight of 7273.83 g/mol, XLogP of 59.32, 122 rotatable bonds, 21 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158961912 is sourced from PubChem (CID 158961912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).