CID 161427331

C224H210B42F4O80S10-8 — CID 161427331

IUPAC—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C4)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])CC(C(=O)OCCS(=O)(=O)[O-])C2)c1
InChIInChI=1S/C43H39B9F2O11S.C39H37B9O11S.C33H32B6F2O9S.C29H30B6O9S.C21H21B3O9S.C20H21B3O10S2.C20H19B3O10S.C19H19B3O11S2/c44-7-23-3-27(11-48)31(13-50)29(5-23)35(55)63-40-16-39(38(58)62-22-43(53,54)66(59,60)61)17-41(19-40,64-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)21-42(18-39,20-40)65-37(57)34-26(10-47)2-1-25(9-46)33(34)15-52;40-11-20-3-23(14-43)30(17-46)27(6-20)36(49)57-26-9-33(58-37(50)28-7-21(12-41)4-24(15-44)31(28)18-47)35(39(52)56-1-2-60(53,54)55)34(10-26)59-38(51)29-8-22(13-42)5-25(16-45)32(29)19-48;34-8-18-3-22(11-37)24(12-38)23(4-18)27(42)49-31-6-19-5-30(14-31,29(44)48-17-33(40,41)51(45,46)47)15-32(7-19,16-31)50-28(43)26-21(10-36)2-1-20(9-35)25(26)13-39;30-10-16-3-19(12-32)25(14-34)23(5-16)28(37)43-21-7-18(27(36)42-1-2-45(39,40)41)8-22(9-21)44-29(38)24-6-17(11-31)4-20(13-33)26(24)15-35;22-6-9-3-10(7-23)14(8-24)11(4-9)19(25)32-17-12-5-13-16(21(27)33-18(13)17)15(12)20(26)31-1-2-34(28,29)30;21-6-9-3-10(7-22)14(8-23)11(4-9)19(24)32-16-12-5-13-17(16)33-35(29,30)18(13)15(12)20(25)31-1-2-34(26,27)28;21-5-8-3-9(6-22)11(7-23)10(4-8)18(24)32-16-14-12(19(25)30-1-2-34(27,28)29)13-15(31-14)17(16)33-20(13)26;20-5-8-3-9(6-21)11(7-22)10(4-8)18(23)32-14-13-12(19(24)30-1-2-34(25,26)27)17-16(31-13)15(14)33-35(17,28)29/h1-6H,7-22H2,(H,59,60,61);3-8,26,33-35H,1-2,9-19H2,(H,53,54,55);1-4,19H,5-17H2,(H,45,46,47);3-6,18,21-22H,1-2,7-15H2,(H,39,40,41);3-4,12-13,15-18H,1-2,5-8H2,(H,28,29,30);3-4,12-13,15-18H,1-2,5-8H2,(H,26,27,28);3-4,12-17H,1-2,5-7H2,(H,27,28,29);3-4,12-17H,1-2,5-7H2,(H,25,26,27)/p-8
InChIKeyQBJIFMRESTXOJJ-UHFFFAOYSA-F
MW5032.83 g/mol
LogP-1.96
Rot. Bonds102

About CID 161427331

CID 161427331 (PubChem CID 161427331) has the molecular formula C224H210B42F4O80S10-8 and a molecular weight of 5032.83 g/mol.

Molecular Properties

Compound NameCID 161427331
PubChem CID161427331
Molecular FormulaC224H210B42F4O80S10-8
Molecular Weight5032.83 g/mol
Exact Mass5037.35
IUPAC Name—
SMILES[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C4)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])CC(C(=O)OCCS(=O)(=O)[O-])C2)c1
InChIInChI=1S/C43H39B9F2O11S.C39H37B9O11S.C33H32B6F2O9S.C29H30B6O9S.C21H21B3O9S.C20H21B3O10S2.C20H19B3O10S.C19H19B3O11S2/c44-7-23-3-27(11-48)31(13-50)29(5-23)35(55)63-40-16-39(38(58)62-22-43(53,54)66(59,60)61)17-41(19-40,64-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)21-42(18-39,20-40)65-37(57)34-26(10-47)2-1-25(9-46)33(34)15-52;40-11-20-3-23(14-43)30(17-46)27(6-20)36(49)57-26-9-33(58-37(50)28-7-21(12-41)4-24(15-44)31(28)18-47)35(39(52)56-1-2-60(53,54)55)34(10-26)59-38(51)29-8-22(13-42)5-25(16-45)32(29)19-48;34-8-18-3-22(11-37)24(12-38)23(4-18)27(42)49-31-6-19-5-30(14-31,29(44)48-17-33(40,41)51(45,46)47)15-32(7-19,16-31)50-28(43)26-21(10-36)2-1-20(9-35)25(26)13-39;30-10-16-3-19(12-32)25(14-34)23(5-16)28(37)43-21-7-18(27(36)42-1-2-45(39,40)41)8-22(9-21)44-29(38)24-6-17(11-31)4-20(13-33)26(24)15-35;22-6-9-3-10(7-23)14(8-24)11(4-9)19(25)32-17-12-5-13-16(21(27)33-18(13)17)15(12)20(26)31-1-2-34(28,29)30;21-6-9-3-10(7-22)14(8-23)11(4-9)19(24)32-16-12-5-13-17(16)33-35(29,30)18(13)15(12)20(25)31-1-2-34(26,27)28;21-5-8-3-9(6-22)11(7-23)10(4-8)18(24)32-16-14-12(19(25)30-1-2-34(27,28)29)13-15(31-14)17(16)33-20(13)26;20-5-8-3-9(6-21)11(7-22)10(4-8)18(23)32-14-13-12(19(24)30-1-2-34(25,26)27)17-16(31-13)15(14)33-35(17,28)29/h1-6H,7-22H2,(H,59,60,61);3-8,26,33-35H,1-2,9-19H2,(H,53,54,55);1-4,19H,5-17H2,(H,45,46,47);3-6,18,21-22H,1-2,7-15H2,(H,39,40,41);3-4,12-13,15-18H,1-2,5-8H2,(H,28,29,30);3-4,12-13,15-18H,1-2,5-8H2,(H,26,27,28);3-4,12-17H,1-2,5-7H2,(H,27,28,29);3-4,12-17H,1-2,5-7H2,(H,25,26,27)/p-8
InChIKeyQBJIFMRESTXOJJ-UHFFFAOYSA-F
XLogP-1.96
TPSA1194.00 Ų
H-Bond Donors
H-Bond Acceptors80
Rotatable Bonds102
Heavy Atoms360
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5005032.83
LogP ≤ 5-1.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1080

Analyze CID 161427331 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 161427331?
The IUPAC name of CID 161427331 (CID 161427331) is not available.
What is the SMILES notation for CID 161427331?
The canonical SMILES for CID 161427331 is [B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4(OC(=O)c5cc(C[B])cc(C[B])c5C[B])CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C4)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC23CC4CC(OC(=O)c5c(C[B])ccc(C[B])c5C[B])(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OC(=O)C4C3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3CC4C2OS(=O)(=O)C4C3C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OC(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2C3OS(=O)(=O)C4C3OC2C4C(=O)OCCS(=O)(=O)[O-])c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C(C(=O)OCCS(=O)(=O)[O-])C(OC(=O)c3cc(C[B])cc(C[B])c3C[B])C2)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC(OC(=O)c3cc(C[B])cc(C[B])c3C[B])CC(C(=O)OCCS(=O)(=O)[O-])C2)c1.
What is the InChIKey of CID 161427331?
The InChIKey is QBJIFMRESTXOJJ-UHFFFAOYSA-F. The full InChI is InChI=1S/C43H39B9F2O11S.C39H37B9O11S.C33H32B6F2O9S.C29H30B6O9S.C21H21B3O9S.C20H21B3O10S2.C20H19B3O10S.C19H19B3O11S2/c44-7-23-3-27(11-48)31(13-50)29(5-23)35(55)63-40-16-39(38(58)62-22-43(53,54)66(59,60)61)17-41(19-40,64-36(56)30-6-24(8-45)4-28(12-49)32(30)14-51)21-42(18-39,20-40)65-37(57)34-26(10-47)2-1-25(9-46)33(34)15-52;40-11-20-3-23(14-43)30(17-46)27(6-20)36(49)57-26-9-33(58-37(50)28-7-21(12-41)4-24(15-44)31(28)18-47)35(39(52)56-1-2-60(53,54)55)34(10-26)59-38(51)29-8-22(13-42)5-25(16-45)32(29)19-48;34-8-18-3-22(11-37)24(12-38)23(4-18)27(42)49-31-6-19-5-30(14-31,29(44)48-17-33(40,41)51(45,46)47)15-32(7-19,16-31)50-28(43)26-21(10-36)2-1-20(9-35)25(26)13-39;30-10-16-3-19(12-32)25(14-34)23(5-16)28(37)43-21-7-18(27(36)42-1-2-45(39,40)41)8-22(9-21)44-29(38)24-6-17(11-31)4-20(13-33)26(24)15-35;22-6-9-3-10(7-23)14(8-24)11(4-9)19(25)32-17-12-5-13-16(21(27)33-18(13)17)15(12)20(26)31-1-2-34(28,29)30;21-6-9-3-10(7-22)14(8-23)11(4-9)19(24)32-16-12-5-13-17(16)33-35(29,30)18(13)15(12)20(25)31-1-2-34(26,27)28;21-5-8-3-9(6-22)11(7-23)10(4-8)18(24)32-16-14-12(19(25)30-1-2-34(27,28)29)13-15(31-14)17(16)33-20(13)26;20-5-8-3-9(6-21)11(7-22)10(4-8)18(23)32-14-13-12(19(24)30-1-2-34(25,26)27)17-16(31-13)15(14)33-35(17,28)29/h1-6H,7-22H2,(H,59,60,61);3-8,26,33-35H,1-2,9-19H2,(H,53,54,55);1-4,19H,5-17H2,(H,45,46,47);3-6,18,21-22H,1-2,7-15H2,(H,39,40,41);3-4,12-13,15-18H,1-2,5-8H2,(H,28,29,30);3-4,12-13,15-18H,1-2,5-8H2,(H,26,27,28);3-4,12-17H,1-2,5-7H2,(H,27,28,29);3-4,12-17H,1-2,5-7H2,(H,25,26,27)/p-8.
What are the key properties of CID 161427331?
CID 161427331 has a molecular weight of 5032.83 g/mol, XLogP of -1.96, 102 rotatable bonds, 0 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161427331 is sourced from PubChem (CID 161427331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).