CID 159045094

C284H274B51F4O103S13-11 — CID 159045094

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)OC2C3CC4C(OC(=O)C42)C3C(=O)OCCS(=O)(=O)[O-])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.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC(C(=O)OCCS(=O)(=O)[O-])C2C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCCC(C(=O)OCCS(=O)(=O)[O-])C2)c1
InChIInChI=1S/C43H39B9F2O11S.C39H37B9O11S.C33H32B6F2O9S.C29H30B6O9S.2C21H21B3O9S.C20H21B3O10S2.C20H19B3O10S.C20H23B3O7S.C19H19B3O11S2.C19H23B3O7S/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)32-18-12-5-13-16(18)21(27)33-17(13)15(12)20(26)31-1-2-34(28,29)30;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;21-8-12-3-13(9-22)17(10-23)16(6-12)20(25)30-18-7-11-4-14(18)15(5-11)19(24)29-1-2-31(26,27)28;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;20-9-12-6-14(10-21)17(11-22)16(7-12)19(24)29-15-3-1-2-13(8-15)18(23)28-4-5-30(25,26)27/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);2*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);3,6,11,14-15,18H,1-2,4-5,7-10H2,(H,26,27,28);3-4,12-17H,1-2,5-7H2,(H,25,26,27);6-7,13,15H,1-5,8-11H2,(H,25,26,27)/p-11
InChIKeyHPTXOYVXWGCPFN-UHFFFAOYSA-C
MW6379.49 g/mol
LogP-2.00
Rot. Bonds129

About CID 159045094

CID 159045094 (PubChem CID 159045094) has the molecular formula C284H274B51F4O103S13-11 and a molecular weight of 6379.49 g/mol.

Molecular Properties

Compound NameCID 159045094
PubChem CID159045094
Molecular FormulaC284H274B51F4O103S13-11
Molecular Weight6379.49 g/mol
Exact Mass6384.73
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)OC2C3CC4C(OC(=O)C42)C3C(=O)OCCS(=O)(=O)[O-])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.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC(C(=O)OCCS(=O)(=O)[O-])C2C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCCC(C(=O)OCCS(=O)(=O)[O-])C2)c1
InChIInChI=1S/C43H39B9F2O11S.C39H37B9O11S.C33H32B6F2O9S.C29H30B6O9S.2C21H21B3O9S.C20H21B3O10S2.C20H19B3O10S.C20H23B3O7S.C19H19B3O11S2.C19H23B3O7S/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)32-18-12-5-13-16(18)21(27)33-17(13)15(12)20(26)31-1-2-34(28,29)30;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;21-8-12-3-13(9-22)17(10-23)16(6-12)20(25)30-18-7-11-4-14(18)15(5-11)19(24)29-1-2-31(26,27)28;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;20-9-12-6-14(10-21)17(11-22)16(7-12)19(24)29-15-3-1-2-13(8-15)18(23)28-4-5-30(25,26)27/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);2*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);3,6,11,14-15,18H,1-2,4-5,7-10H2,(H,26,27,28);3-4,12-17H,1-2,5-7H2,(H,25,26,27);6-7,13,15H,1-5,8-11H2,(H,25,26,27)/p-11
InChIKeyHPTXOYVXWGCPFN-UHFFFAOYSA-C
XLogP-2.00
TPSA1549.70 Ų
H-Bond Donors
H-Bond Acceptors103
Rotatable Bonds129
Heavy Atoms455
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5006379.49
LogP ≤ 5-2.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 10103

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Frequently Asked Questions

What is the IUPAC name of CID 159045094?
The IUPAC name of CID 159045094 (CID 159045094) is not available.
What is the SMILES notation for CID 159045094?
The canonical SMILES for CID 159045094 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)OC2C3CC4C(OC(=O)C42)C3C(=O)OCCS(=O)(=O)[O-])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.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CC3CC(C(=O)OCCS(=O)(=O)[O-])C2C3)c1.[B]Cc1cc(C[B])c(C[B])c(C(=O)OC2CCCC(C(=O)OCCS(=O)(=O)[O-])C2)c1.
What is the InChIKey of CID 159045094?
The InChIKey is HPTXOYVXWGCPFN-UHFFFAOYSA-C. The full InChI is InChI=1S/C43H39B9F2O11S.C39H37B9O11S.C33H32B6F2O9S.C29H30B6O9S.2C21H21B3O9S.C20H21B3O10S2.C20H19B3O10S.C20H23B3O7S.C19H19B3O11S2.C19H23B3O7S/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)32-18-12-5-13-16(18)21(27)33-17(13)15(12)20(26)31-1-2-34(28,29)30;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;21-8-12-3-13(9-22)17(10-23)16(6-12)20(25)30-18-7-11-4-14(18)15(5-11)19(24)29-1-2-31(26,27)28;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;20-9-12-6-14(10-21)17(11-22)16(7-12)19(24)29-15-3-1-2-13(8-15)18(23)28-4-5-30(25,26)27/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);2*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);3,6,11,14-15,18H,1-2,4-5,7-10H2,(H,26,27,28);3-4,12-17H,1-2,5-7H2,(H,25,26,27);6-7,13,15H,1-5,8-11H2,(H,25,26,27)/p-11.
What are the key properties of CID 159045094?
CID 159045094 has a molecular weight of 6379.49 g/mol, XLogP of -2.00, 129 rotatable bonds, 0 hydrogen bond donors, and 103 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159045094 is sourced from PubChem (CID 159045094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).