CID 160786627

C257H349BClF9LiN14O57 — CID 160786627

IUPAC—
SMILESC.C.C.C.C.C.C1CCOC1.CCCCCCC(=O)O.CCOC(C)=O.CN.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCCC(=O)C(F)(F)F)C1.COC(=O)[C@@H]1C[C@@H](O)CN1.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCCCNC(=O)OCc1ccccc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCNC(=O)OCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.Cl.O=C(NCCCCCC(=O)N1C[C@H](O)C[C@H]1CO)OCc1ccccc1.O=C1CCC(=O)O1.[B].[H-].[Li+]
InChIInChI=1S/C40H47F3N2O8.C40H46N2O7.C39H44F3NO9.C35H40F3NO6.C32H40N2O5.C20H28N2O6.C19H28N2O5.C7H14O2.C6H11NO3.C4H4O3.C4H8O2.C4H8O.CH5N.6CH4.B.ClH.Li.H/c1-44-36(47)23-24-38(49)53-34-25-31(45(26-34)37(48)14-10-5-4-9-13-35(46)40(41,42)43)27-52-39(28-11-7-6-8-12-28,29-15-19-32(50-2)20-16-29)30-17-21-33(51-3)22-18-30;1-46-36-21-17-32(18-22-36)40(31-14-8-4-9-15-31,33-19-23-37(47-2)24-20-33)49-29-34-26-35(43)27-42(34)38(44)16-10-5-11-25-41-39(45)48-28-30-12-6-3-7-13-30;1-49-31-18-14-28(15-19-31)38(27-10-6-5-7-11-27,29-16-20-32(50-2)21-17-29)51-26-30-24-33(52-37(48)23-22-36(46)47)25-43(30)35(45)13-9-4-3-8-12-34(44)39(40,41)42;1-43-30-18-14-26(15-19-30)34(25-10-6-5-7-11-25,27-16-20-31(44-2)21-17-27)45-24-28-22-29(40)23-39(28)33(42)13-9-4-3-8-12-32(41)35(36,37)38;1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33;1-27-19(25)17-12-16(23)13-22(17)18(24)10-6-3-7-11-21-20(26)28-14-15-8-4-2-5-9-15;22-13-16-11-17(23)12-21(16)18(24)9-5-2-6-10-20-19(25)26-14-15-7-3-1-4-8-15;1-2-3-4-5-6-7(8)9;1-10-6(9)5-2-4(8)3-7-5;5-3-1-2-4(6)7-3;1-3-6-4(2)5;1-2-4-5-3-1;1-2;;;;;;;;;;/h6-8,11-12,15-22,31,34H,4-5,9-10,13-14,23-27H2,1-3H3,(H,44,47);3-4,6-9,12-15,17-24,34-35,43H,5,10-11,16,25-29H2,1-2H3,(H,41,45);5-7,10-11,14-21,30,33H,3-4,8-9,12-13,22-26H2,1-2H3,(H,46,47);5-7,10-11,14-21,28-29,40H,3-4,8-9,12-13,22-24H2,1-2H3;3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3;2,4-5,8-9,16-17,23H,3,6-7,10-14H2,1H3,(H,21,26);1,3-4,7-8,16-17,22-23H,2,5-6,9-14H2,(H,20,25);2-6H2,1H3,(H,8,9);4-5,7-8H,2-3H2,1H3;1-2H2;3H2,1-2H3;1-4H2;2H2,1H3;6*1H4;;1H;;/q;;;;;;;;;;;;;;;;;;;;;+1;-1/t31-,34+;34-,35+;30-,33+;28-,29+;27-,28+;2*16-,17+;;4-,5+;;;;;;;;;;;;;;/m0000010.1............../s1
InChIKeyDWXKBXQCNYALFH-INNXXREQSA-N
MW4770.85 g/mol
LogP36.51
Rot. Bonds107

About CID 160786627

CID 160786627 (PubChem CID 160786627) has the molecular formula C257H349BClF9LiN14O57 and a molecular weight of 4770.85 g/mol.

Molecular Properties

Compound NameCID 160786627
PubChem CID160786627
Molecular FormulaC257H349BClF9LiN14O57
Molecular Weight4770.85 g/mol
Exact Mass4767.46
IUPAC Name—
SMILESC.C.C.C.C.C.C1CCOC1.CCCCCCC(=O)O.CCOC(C)=O.CN.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCCC(=O)C(F)(F)F)C1.COC(=O)[C@@H]1C[C@@H](O)CN1.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCCCNC(=O)OCc1ccccc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCNC(=O)OCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.Cl.O=C(NCCCCCC(=O)N1C[C@H](O)C[C@H]1CO)OCc1ccccc1.O=C1CCC(=O)O1.[B].[H-].[Li+]
InChIInChI=1S/C40H47F3N2O8.C40H46N2O7.C39H44F3NO9.C35H40F3NO6.C32H40N2O5.C20H28N2O6.C19H28N2O5.C7H14O2.C6H11NO3.C4H4O3.C4H8O2.C4H8O.CH5N.6CH4.B.ClH.Li.H/c1-44-36(47)23-24-38(49)53-34-25-31(45(26-34)37(48)14-10-5-4-9-13-35(46)40(41,42)43)27-52-39(28-11-7-6-8-12-28,29-15-19-32(50-2)20-16-29)30-17-21-33(51-3)22-18-30;1-46-36-21-17-32(18-22-36)40(31-14-8-4-9-15-31,33-19-23-37(47-2)24-20-33)49-29-34-26-35(43)27-42(34)38(44)16-10-5-11-25-41-39(45)48-28-30-12-6-3-7-13-30;1-49-31-18-14-28(15-19-31)38(27-10-6-5-7-11-27,29-16-20-32(50-2)21-17-29)51-26-30-24-33(52-37(48)23-22-36(46)47)25-43(30)35(45)13-9-4-3-8-12-34(44)39(40,41)42;1-43-30-18-14-26(15-19-30)34(25-10-6-5-7-11-25,27-16-20-31(44-2)21-17-27)45-24-28-22-29(40)23-39(28)33(42)13-9-4-3-8-12-32(41)35(36,37)38;1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33;1-27-19(25)17-12-16(23)13-22(17)18(24)10-6-3-7-11-21-20(26)28-14-15-8-4-2-5-9-15;22-13-16-11-17(23)12-21(16)18(24)9-5-2-6-10-20-19(25)26-14-15-7-3-1-4-8-15;1-2-3-4-5-6-7(8)9;1-10-6(9)5-2-4(8)3-7-5;5-3-1-2-4(6)7-3;1-3-6-4(2)5;1-2-4-5-3-1;1-2;;;;;;;;;;/h6-8,11-12,15-22,31,34H,4-5,9-10,13-14,23-27H2,1-3H3,(H,44,47);3-4,6-9,12-15,17-24,34-35,43H,5,10-11,16,25-29H2,1-2H3,(H,41,45);5-7,10-11,14-21,30,33H,3-4,8-9,12-13,22-26H2,1-2H3,(H,46,47);5-7,10-11,14-21,28-29,40H,3-4,8-9,12-13,22-24H2,1-2H3;3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3;2,4-5,8-9,16-17,23H,3,6-7,10-14H2,1H3,(H,21,26);1,3-4,7-8,16-17,22-23H,2,5-6,9-14H2,(H,20,25);2-6H2,1H3,(H,8,9);4-5,7-8H,2-3H2,1H3;1-2H2;3H2,1-2H3;1-4H2;2H2,1H3;6*1H4;;1H;;/q;;;;;;;;;;;;;;;;;;;;;+1;-1/t31-,34+;34-,35+;30-,33+;28-,29+;27-,28+;2*16-,17+;;4-,5+;;;;;;;;;;;;;;/m0000010.1............../s1
InChIKeyDWXKBXQCNYALFH-INNXXREQSA-N
XLogP36.51
TPSA940.30 Ų
H-Bond Donors16
H-Bond Acceptors58
Rotatable Bonds107
Heavy Atoms340
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004770.85
LogP ≤ 536.51
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1058

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Frequently Asked Questions

What is the IUPAC name of CID 160786627?
The IUPAC name of CID 160786627 (CID 160786627) is not available.
What is the SMILES notation for CID 160786627?
The canonical SMILES for CID 160786627 is C.C.C.C.C.C.C1CCOC1.CCCCCCC(=O)O.CCOC(C)=O.CN.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCCCCCC(=O)C(F)(F)F)C1.COC(=O)[C@@H]1C[C@@H](O)CN1.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CCCCCNC(=O)OCc1ccccc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)CCCCCNC(=O)OCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)CCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.Cl.O=C(NCCCCCC(=O)N1C[C@H](O)C[C@H]1CO)OCc1ccccc1.O=C1CCC(=O)O1.[B].[H-].[Li+].
What is the InChIKey of CID 160786627?
The InChIKey is DWXKBXQCNYALFH-INNXXREQSA-N. The full InChI is InChI=1S/C40H47F3N2O8.C40H46N2O7.C39H44F3NO9.C35H40F3NO6.C32H40N2O5.C20H28N2O6.C19H28N2O5.C7H14O2.C6H11NO3.C4H4O3.C4H8O2.C4H8O.CH5N.6CH4.B.ClH.Li.H/c1-44-36(47)23-24-38(49)53-34-25-31(45(26-34)37(48)14-10-5-4-9-13-35(46)40(41,42)43)27-52-39(28-11-7-6-8-12-28,29-15-19-32(50-2)20-16-29)30-17-21-33(51-3)22-18-30;1-46-36-21-17-32(18-22-36)40(31-14-8-4-9-15-31,33-19-23-37(47-2)24-20-33)49-29-34-26-35(43)27-42(34)38(44)16-10-5-11-25-41-39(45)48-28-30-12-6-3-7-13-30;1-49-31-18-14-28(15-19-31)38(27-10-6-5-7-11-27,29-16-20-32(50-2)21-17-29)51-26-30-24-33(52-37(48)23-22-36(46)47)25-43(30)35(45)13-9-4-3-8-12-34(44)39(40,41)42;1-43-30-18-14-26(15-19-30)34(25-10-6-5-7-11-25,27-16-20-31(44-2)21-17-27)45-24-28-22-29(40)23-39(28)33(42)13-9-4-3-8-12-32(41)35(36,37)38;1-37-29-16-12-25(13-17-29)32(24-9-5-3-6-10-24,26-14-18-30(38-2)19-15-26)39-23-27-21-28(35)22-34(27)31(36)11-7-4-8-20-33;1-27-19(25)17-12-16(23)13-22(17)18(24)10-6-3-7-11-21-20(26)28-14-15-8-4-2-5-9-15;22-13-16-11-17(23)12-21(16)18(24)9-5-2-6-10-20-19(25)26-14-15-7-3-1-4-8-15;1-2-3-4-5-6-7(8)9;1-10-6(9)5-2-4(8)3-7-5;5-3-1-2-4(6)7-3;1-3-6-4(2)5;1-2-4-5-3-1;1-2;;;;;;;;;;/h6-8,11-12,15-22,31,34H,4-5,9-10,13-14,23-27H2,1-3H3,(H,44,47);3-4,6-9,12-15,17-24,34-35,43H,5,10-11,16,25-29H2,1-2H3,(H,41,45);5-7,10-11,14-21,30,33H,3-4,8-9,12-13,22-26H2,1-2H3,(H,46,47);5-7,10-11,14-21,28-29,40H,3-4,8-9,12-13,22-24H2,1-2H3;3,5-6,9-10,12-19,27-28,35H,4,7-8,11,20-23,33H2,1-2H3;2,4-5,8-9,16-17,23H,3,6-7,10-14H2,1H3,(H,21,26);1,3-4,7-8,16-17,22-23H,2,5-6,9-14H2,(H,20,25);2-6H2,1H3,(H,8,9);4-5,7-8H,2-3H2,1H3;1-2H2;3H2,1-2H3;1-4H2;2H2,1H3;6*1H4;;1H;;/q;;;;;;;;;;;;;;;;;;;;;+1;-1/t31-,34+;34-,35+;30-,33+;28-,29+;27-,28+;2*16-,17+;;4-,5+;;;;;;;;;;;;;;/m0000010.1............../s1.
What are the key properties of CID 160786627?
CID 160786627 has a molecular weight of 4770.85 g/mol, XLogP of 36.51, 107 rotatable bonds, 16 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160786627 is sourced from PubChem (CID 160786627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).