CID 167691152

C262H370BCl2F6LiN19O80 — CID 167691152

IUPAC—
SMILESC.C1CCOC1.CC.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1CO.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(C)=O.CN.COC(=O)[C@@H]1C[C@@H](O)CN1.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)OCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)OCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)OCCCCNC(=O)OCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)OCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.Cl.Cl.NCCCCO.O=C(NCCCCO)OCc1ccccc1.O=C(NCCCCOC(=O)N1C[C@H](O)C[C@H]1CO)OCc1ccccc1.O=C(NCCCCOC(=O)ON1C(=O)CCC1=O)OCc1ccccc1.O=C(O)O.O=C1CCC(=O)N1.O=C1CCC(=O)N1.O=C1CCC(=O)O1.OC[C@@H]1C[C@@H](O)CN1.[2H]CC.[B].[H-].[Li+]
InChIInChI=1S/C39H44N2O8.C38H42F3NO10.C34H38F3NO7.C31H38N2O6.C18H26N2O6.C17H20N2O7.C12H17NO3.C11H19NO5.C10H19NO4.C10H18O5.C6H11NO3.C5H11NO2.2C4H5NO2.C4H11NO.C4H4O3.C4H8O2.C4H8O.2C2H6.CH5N.CH2O3.CH4.B.2ClH.Li.H/c1-45-35-19-15-31(16-20-35)39(30-13-7-4-8-14-30,32-17-21-36(46-2)22-18-32)49-28-33-25-34(42)26-41(33)38(44)47-24-10-9-23-40-37(43)48-27-29-11-5-3-6-12-29;1-48-30-16-12-27(13-17-30)37(26-9-5-3-6-10-26,28-14-18-31(49-2)19-15-28)51-25-29-23-32(52-35(46)21-20-34(44)45)24-42(29)36(47)50-22-8-4-7-11-33(43)38(39,40)41;1-42-29-16-12-25(13-17-29)33(24-9-5-3-6-10-24,26-14-18-30(43-2)19-15-26)45-23-27-21-28(39)22-38(27)32(41)44-20-8-4-7-11-31(40)34(35,36)37;1-36-28-14-10-24(11-15-28)31(23-8-4-3-5-9-23,25-12-16-29(37-2)17-13-25)39-22-26-20-27(34)21-33(26)30(35)38-19-7-6-18-32;21-12-15-10-16(22)11-20(15)18(24)25-9-5-4-8-19-17(23)26-13-14-6-2-1-3-7-14;20-14-8-9-15(21)19(14)26-17(23)24-11-5-4-10-18-16(22)25-12-13-6-2-1-3-7-13;14-9-5-4-8-13-12(15)16-10-11-6-2-1-3-7-11;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-10(2,3)15-9(14)11-5-8(13)4-7(11)6-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-10-6(9)5-2-4(8)3-7-5;7-3-4-1-5(8)2-6-4;2*6-3-1-2-4(7)5-3;5-3-1-2-4-6;5-3-1-2-4(6)7-3;1-3-6-4(2)5;1-2-4-5-3-1;3*1-2;2-1(3)4;;;;;;/h3-8,11-22,33-34,42H,9-10,23-28H2,1-2H3,(H,40,43);3,5-6,9-10,12-19,29,32H,4,7-8,11,20-25H2,1-2H3,(H,44,45);3,5-6,9-10,12-19,27-28,39H,4,7-8,11,20-23H2,1-2H3;3-5,8-17,26-27,34H,6-7,18-22,32H2,1-2H3;1-3,6-7,15-16,21-22H,4-5,8-13H2,(H,19,23);1-3,6-7H,4-5,8-12H2,(H,18,22);1-3,6-7,14H,4-5,8-10H2,(H,13,15);7-8,13H,5-6H2,1-4H3;7-8,12-13H,4-6H2,1-3H3;1-6H3;4-5,7-8H,2-3H2,1H3;4-8H,1-3H2;2*1-2H2,(H,5,6,7);6H,1-5H2;1-2H2;3H2,1-2H3;1-4H2;2*1-2H3;2H2,1H3;(H2,2,3,4);1H4;;2*1H;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;+1;-1/t33-,34+;29-,32+;27-,28+;26-,27+;15-,16+;;;2*7-,8+;;2*4-,5+;;;;;;;;;;;;;;;;/m00000..10.10................/s1/i;;;;;;;;;;;;;;;;;;1D;;;;;;;;;
InChIKeyCMWYGQVBCRVTAW-SLHGHFLRSA-N
MW5269.55 g/mol
LogP29.61
Rot. Bonds89

About CID 167691152

CID 167691152 (PubChem CID 167691152) has the molecular formula C262H370BCl2F6LiN19O80 and a molecular weight of 5269.55 g/mol.

Molecular Properties

Compound NameCID 167691152
PubChem CID167691152
Molecular FormulaC262H370BCl2F6LiN19O80
Molecular Weight5269.55 g/mol
Exact Mass5265.51
IUPAC Name—
SMILESC.C1CCOC1.CC.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1CO.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(C)=O.CN.COC(=O)[C@@H]1C[C@@H](O)CN1.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)OCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)OCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)OCCCCNC(=O)OCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)OCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.Cl.Cl.NCCCCO.O=C(NCCCCO)OCc1ccccc1.O=C(NCCCCOC(=O)N1C[C@H](O)C[C@H]1CO)OCc1ccccc1.O=C(NCCCCOC(=O)ON1C(=O)CCC1=O)OCc1ccccc1.O=C(O)O.O=C1CCC(=O)N1.O=C1CCC(=O)N1.O=C1CCC(=O)O1.OC[C@@H]1C[C@@H](O)CN1.[2H]CC.[B].[H-].[Li+]
InChIInChI=1S/C39H44N2O8.C38H42F3NO10.C34H38F3NO7.C31H38N2O6.C18H26N2O6.C17H20N2O7.C12H17NO3.C11H19NO5.C10H19NO4.C10H18O5.C6H11NO3.C5H11NO2.2C4H5NO2.C4H11NO.C4H4O3.C4H8O2.C4H8O.2C2H6.CH5N.CH2O3.CH4.B.2ClH.Li.H/c1-45-35-19-15-31(16-20-35)39(30-13-7-4-8-14-30,32-17-21-36(46-2)22-18-32)49-28-33-25-34(42)26-41(33)38(44)47-24-10-9-23-40-37(43)48-27-29-11-5-3-6-12-29;1-48-30-16-12-27(13-17-30)37(26-9-5-3-6-10-26,28-14-18-31(49-2)19-15-28)51-25-29-23-32(52-35(46)21-20-34(44)45)24-42(29)36(47)50-22-8-4-7-11-33(43)38(39,40)41;1-42-29-16-12-25(13-17-29)33(24-9-5-3-6-10-24,26-14-18-30(43-2)19-15-26)45-23-27-21-28(39)22-38(27)32(41)44-20-8-4-7-11-31(40)34(35,36)37;1-36-28-14-10-24(11-15-28)31(23-8-4-3-5-9-23,25-12-16-29(37-2)17-13-25)39-22-26-20-27(34)21-33(26)30(35)38-19-7-6-18-32;21-12-15-10-16(22)11-20(15)18(24)25-9-5-4-8-19-17(23)26-13-14-6-2-1-3-7-14;20-14-8-9-15(21)19(14)26-17(23)24-11-5-4-10-18-16(22)25-12-13-6-2-1-3-7-13;14-9-5-4-8-13-12(15)16-10-11-6-2-1-3-7-11;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-10(2,3)15-9(14)11-5-8(13)4-7(11)6-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-10-6(9)5-2-4(8)3-7-5;7-3-4-1-5(8)2-6-4;2*6-3-1-2-4(7)5-3;5-3-1-2-4-6;5-3-1-2-4(6)7-3;1-3-6-4(2)5;1-2-4-5-3-1;3*1-2;2-1(3)4;;;;;;/h3-8,11-22,33-34,42H,9-10,23-28H2,1-2H3,(H,40,43);3,5-6,9-10,12-19,29,32H,4,7-8,11,20-25H2,1-2H3,(H,44,45);3,5-6,9-10,12-19,27-28,39H,4,7-8,11,20-23H2,1-2H3;3-5,8-17,26-27,34H,6-7,18-22,32H2,1-2H3;1-3,6-7,15-16,21-22H,4-5,8-13H2,(H,19,23);1-3,6-7H,4-5,8-12H2,(H,18,22);1-3,6-7,14H,4-5,8-10H2,(H,13,15);7-8,13H,5-6H2,1-4H3;7-8,12-13H,4-6H2,1-3H3;1-6H3;4-5,7-8H,2-3H2,1H3;4-8H,1-3H2;2*1-2H2,(H,5,6,7);6H,1-5H2;1-2H2;3H2,1-2H3;1-4H2;2*1-2H3;2H2,1H3;(H2,2,3,4);1H4;;2*1H;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;+1;-1/t33-,34+;29-,32+;27-,28+;26-,27+;15-,16+;;;2*7-,8+;;2*4-,5+;;;;;;;;;;;;;;;;/m00000..10.10................/s1/i;;;;;;;;;;;;;;;;;;1D;;;;;;;;;
InChIKeyCMWYGQVBCRVTAW-SLHGHFLRSA-N
XLogP29.61
TPSA1349.82 Ų
H-Bond Donors27
H-Bond Acceptors82
Rotatable Bonds89
Heavy Atoms371
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005269.55
LogP ≤ 529.61
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1082

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Frequently Asked Questions

What is the IUPAC name of CID 167691152?
The IUPAC name of CID 167691152 (CID 167691152) is not available.
What is the SMILES notation for CID 167691152?
The canonical SMILES for CID 167691152 is C.C1CCOC1.CC.CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1CO.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(C)=O.CN.COC(=O)[C@@H]1C[C@@H](O)CN1.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)OCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)OCCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)OCCCCNC(=O)OCc2ccccc2)(c2ccccc2)c2ccc(OC)cc2)cc1.COc1ccc(C(OC[C@@H]2C[C@@H](OC(=O)CCC(=O)O)CN2C(=O)OCCCCCC(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1.Cl.Cl.NCCCCO.O=C(NCCCCO)OCc1ccccc1.O=C(NCCCCOC(=O)N1C[C@H](O)C[C@H]1CO)OCc1ccccc1.O=C(NCCCCOC(=O)ON1C(=O)CCC1=O)OCc1ccccc1.O=C(O)O.O=C1CCC(=O)N1.O=C1CCC(=O)N1.O=C1CCC(=O)O1.OC[C@@H]1C[C@@H](O)CN1.[2H]CC.[B].[H-].[Li+].
What is the InChIKey of CID 167691152?
The InChIKey is CMWYGQVBCRVTAW-SLHGHFLRSA-N. The full InChI is InChI=1S/C39H44N2O8.C38H42F3NO10.C34H38F3NO7.C31H38N2O6.C18H26N2O6.C17H20N2O7.C12H17NO3.C11H19NO5.C10H19NO4.C10H18O5.C6H11NO3.C5H11NO2.2C4H5NO2.C4H11NO.C4H4O3.C4H8O2.C4H8O.2C2H6.CH5N.CH2O3.CH4.B.2ClH.Li.H/c1-45-35-19-15-31(16-20-35)39(30-13-7-4-8-14-30,32-17-21-36(46-2)22-18-32)49-28-33-25-34(42)26-41(33)38(44)47-24-10-9-23-40-37(43)48-27-29-11-5-3-6-12-29;1-48-30-16-12-27(13-17-30)37(26-9-5-3-6-10-26,28-14-18-31(49-2)19-15-28)51-25-29-23-32(52-35(46)21-20-34(44)45)24-42(29)36(47)50-22-8-4-7-11-33(43)38(39,40)41;1-42-29-16-12-25(13-17-29)33(24-9-5-3-6-10-24,26-14-18-30(43-2)19-15-26)45-23-27-21-28(39)22-38(27)32(41)44-20-8-4-7-11-31(40)34(35,36)37;1-36-28-14-10-24(11-15-28)31(23-8-4-3-5-9-23,25-12-16-29(37-2)17-13-25)39-22-26-20-27(34)21-33(26)30(35)38-19-7-6-18-32;21-12-15-10-16(22)11-20(15)18(24)25-9-5-4-8-19-17(23)26-13-14-6-2-1-3-7-14;20-14-8-9-15(21)19(14)26-17(23)24-11-5-4-10-18-16(22)25-12-13-6-2-1-3-7-13;14-9-5-4-8-13-12(15)16-10-11-6-2-1-3-7-11;1-11(2,3)17-10(15)12-6-7(13)5-8(12)9(14)16-4;1-10(2,3)15-9(14)11-5-8(13)4-7(11)6-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-10-6(9)5-2-4(8)3-7-5;7-3-4-1-5(8)2-6-4;2*6-3-1-2-4(7)5-3;5-3-1-2-4-6;5-3-1-2-4(6)7-3;1-3-6-4(2)5;1-2-4-5-3-1;3*1-2;2-1(3)4;;;;;;/h3-8,11-22,33-34,42H,9-10,23-28H2,1-2H3,(H,40,43);3,5-6,9-10,12-19,29,32H,4,7-8,11,20-25H2,1-2H3,(H,44,45);3,5-6,9-10,12-19,27-28,39H,4,7-8,11,20-23H2,1-2H3;3-5,8-17,26-27,34H,6-7,18-22,32H2,1-2H3;1-3,6-7,15-16,21-22H,4-5,8-13H2,(H,19,23);1-3,6-7H,4-5,8-12H2,(H,18,22);1-3,6-7,14H,4-5,8-10H2,(H,13,15);7-8,13H,5-6H2,1-4H3;7-8,12-13H,4-6H2,1-3H3;1-6H3;4-5,7-8H,2-3H2,1H3;4-8H,1-3H2;2*1-2H2,(H,5,6,7);6H,1-5H2;1-2H2;3H2,1-2H3;1-4H2;2*1-2H3;2H2,1H3;(H2,2,3,4);1H4;;2*1H;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;+1;-1/t33-,34+;29-,32+;27-,28+;26-,27+;15-,16+;;;2*7-,8+;;2*4-,5+;;;;;;;;;;;;;;;;/m00000..10.10................/s1/i;;;;;;;;;;;;;;;;;;1D;;;;;;;;;.
What are the key properties of CID 167691152?
CID 167691152 has a molecular weight of 5269.55 g/mol, XLogP of 29.61, 89 rotatable bonds, 27 hydrogen bond donors, and 82 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167691152 is sourced from PubChem (CID 167691152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).