CID 159128892

C222H321BCl2F3LiN17O70 — CID 159128892

IUPAC—
SMILESC.C.C1CCOC1.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.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.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.C34H38F3NO7.C31H38N2O6.C18H26N2O6.C17H20N2O7.C12H17NO3.C11H19NO5.C10H19NO4.C10H18O5.C6H11NO3.C5H11NO2.2C4H5NO2.C4H11NO.C4H4O3.C4H8O2.C4H8O.C2H6.CH2O3.2CH4.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;1-42-29-16-12-25(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;1-2;2-1(3)4;;;;;;;/h3-8,11-22,33-34,42H,9-10,23-28H2,1-2H3,(H,40,43);3,5-6,9-10,12-19,27-28,39H,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;1-2H3;(H2,2,3,4);2*1H4;;2*1H;;/q;;;;;;;;;;;;;;;;;;;;;;;;+1;-1/t33-,34+;27-,28+;26-,27+;15-,16+;;;2*7-,8+;;2*4-,5+;;;;;;;;;;;;;;;/m0000..10.10.............../s1/i;;;;;;;;;;;;;;;;;1D;;;;;;;;
InChIKeyWIKFYWZWVFIQBY-RVXHBSJYSA-N
MW4494.72 g/mol
LogP22.96
Rot. Bonds71

About CID 159128892

CID 159128892 (PubChem CID 159128892) has the molecular formula C222H321BCl2F3LiN17O70 and a molecular weight of 4494.72 g/mol.

Molecular Properties

Compound NameCID 159128892
PubChem CID159128892
Molecular FormulaC222H321BCl2F3LiN17O70
Molecular Weight4494.72 g/mol
Exact Mass4491.17
IUPAC Name—
SMILESC.C.C1CCOC1.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.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.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.C34H38F3NO7.C31H38N2O6.C18H26N2O6.C17H20N2O7.C12H17NO3.C11H19NO5.C10H19NO4.C10H18O5.C6H11NO3.C5H11NO2.2C4H5NO2.C4H11NO.C4H4O3.C4H8O2.C4H8O.C2H6.CH2O3.2CH4.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;1-42-29-16-12-25(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;1-2;2-1(3)4;;;;;;;/h3-8,11-22,33-34,42H,9-10,23-28H2,1-2H3,(H,40,43);3,5-6,9-10,12-19,27-28,39H,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;1-2H3;(H2,2,3,4);2*1H4;;2*1H;;/q;;;;;;;;;;;;;;;;;;;;;;;;+1;-1/t33-,34+;27-,28+;26-,27+;15-,16+;;;2*7-,8+;;2*4-,5+;;;;;;;;;;;;;;;/m0000..10.10.............../s1/i;;;;;;;;;;;;;;;;;1D;;;;;;;;
InChIKeyWIKFYWZWVFIQBY-RVXHBSJYSA-N
XLogP22.96
TPSA1185.90 Ų
H-Bond Donors25
H-Bond Acceptors72
Rotatable Bonds71
Heavy Atoms316
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004494.72
LogP ≤ 522.96
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1072

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Frequently Asked Questions

What is the IUPAC name of CID 159128892?
The IUPAC name of CID 159128892 (CID 159128892) is not available.
What is the SMILES notation for CID 159128892?
The canonical SMILES for CID 159128892 is C.C.C1CCOC1.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.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.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 159128892?
The InChIKey is WIKFYWZWVFIQBY-RVXHBSJYSA-N. The full InChI is InChI=1S/C39H44N2O8.C34H38F3NO7.C31H38N2O6.C18H26N2O6.C17H20N2O7.C12H17NO3.C11H19NO5.C10H19NO4.C10H18O5.C6H11NO3.C5H11NO2.2C4H5NO2.C4H11NO.C4H4O3.C4H8O2.C4H8O.C2H6.CH2O3.2CH4.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;1-42-29-16-12-25(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;1-2;2-1(3)4;;;;;;;/h3-8,11-22,33-34,42H,9-10,23-28H2,1-2H3,(H,40,43);3,5-6,9-10,12-19,27-28,39H,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;1-2H3;(H2,2,3,4);2*1H4;;2*1H;;/q;;;;;;;;;;;;;;;;;;;;;;;;+1;-1/t33-,34+;27-,28+;26-,27+;15-,16+;;;2*7-,8+;;2*4-,5+;;;;;;;;;;;;;;;/m0000..10.10.............../s1/i;;;;;;;;;;;;;;;;;1D;;;;;;;;.
What are the key properties of CID 159128892?
CID 159128892 has a molecular weight of 4494.72 g/mol, XLogP of 22.96, 71 rotatable bonds, 25 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159128892 is sourced from PubChem (CID 159128892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).