CID 159770558

C236H297ClF2N25O28SY4-5 — CID 159770558

IUPAC—
SMILESC#Cc1cccc([NH+](Cc2c[c-]c(CC(C)C)cc2)c2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[N+](C)(C)Cc1c[c-]c(CC(C)C)cc1.CC(C)Cc1ccc(COC(=O)Nc2ccn([C@@H]3C(F)=C(COC(=O)OCc4cc[c-]cc4)[C@H](O)[C@@H]3O)c(=O)n2)cc1.CC(C)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(N(c4ccc(OCc5cccc(F)c5)c(Cl)c4)C(C)C)c3c2)o1.CC(C)NCCCCC(CCOC=O)C(C)C.CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4c[c-]c(CC(C)C)cc34)[C@@](C(=O)OC)(c3ccc4c(c3)[C@@]35CCN6CC=C[C@@](CC)(C[C@](O)(C(=O)OC)C3N4C)[C@H]65)C2)C1.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.Cc1ccc(Cn2c(C(=O)C(=O)Nc3cc[n+](C(C)C)cc3)cc3ccccc32)cc1.[Y].[Y].[Y].[Y]
InChIInChI=1S/C47H61N4O6.C39H47N7O2.C35H38ClFN4O4S.C33H36N3O4.C30H31FN3O8.C26H25N3O2.C14H29NO2.4C3H7.4Y/c1-8-43-16-10-18-51-20-17-45(39(43)51)35-23-32(12-14-37(35)49(5)40(45)47(55,27-43)42(53)57-7)46(41(52)56-6)25-31-24-44(54,9-2)28-50(26-31)19-15-33-34-22-30(21-29(3)4)11-13-36(34)48-38(33)46;1-9-38(47)41-33-23-34(43-39-40-19-18-32(42-39)31-25-45(5)35-13-11-10-12-30(31)35)37(48-8)24-36(33)44(4)20-21-46(6,7)26-29-16-14-28(15-17-29)22-27(2)3;1-23(2)40(15-16-46(5,42)43)20-29-11-14-33(45-29)26-9-12-32-30(18-26)35(39-22-38-32)41(24(3)4)28-10-13-34(31(36)19-28)44-21-25-7-6-8-27(37)17-25;1-6-25-8-7-9-28(19-25)36(22-27-12-10-26(11-13-27)18-24(2)3)33-29-20-31(39-16-14-37-4)32(40-17-15-38-5)21-30(29)34-23-35-33;1-18(2)14-19-8-10-21(11-9-19)15-40-29(38)33-23-12-13-34(28(37)32-23)25-24(31)22(26(35)27(25)36)17-42-30(39)41-16-20-6-4-3-5-7-20;1-18(2)28-14-12-22(13-15-28)27-26(31)25(30)24-16-21-6-4-5-7-23(21)29(24)17-20-10-8-19(3)9-11-20;1-12(2)14(8-10-17-11-16)7-5-6-9-15-13(3)4;4*1-3-2;;;;/h10,12-14,16,22-23,29,31,39-40,48,54-55H,8-9,15,17-21,24-28H2,1-7H3;9-14,16-19,23-25,27H,1,20-22,26H2,2-8H3,(H,41,47)(H,40,42,43);6-14,17-19,22-24H,15-16,20-21H2,1-5H3;1,7-10,12-13,19-21,23-24H,14-18,22H2,2-5H3;4-13,18,25-27,35-36H,14-17H2,1-2H3,(H,32,33,37,38);4-16,18H,17H2,1-3H3;11-15H,5-10H2,1-4H3;4*3H,1-2H3;;;;/q-1;;;2*-1;;;4*-1;;;;/p+2/t31-,39-,40?,43-,44-,45+,46-,47+;;;;25-,26+,27-;;;;;;;;;;/m0...1........../s1
InChIKeyFADLQBVKSGMAMD-YFZXDMFHSA-P
MW4393.26 g/mol
LogP41.87
Rot. Bonds75

About CID 159770558

CID 159770558 (PubChem CID 159770558) has the molecular formula C236H297ClF2N25O28SY4-5 and a molecular weight of 4393.26 g/mol.

Molecular Properties

Compound NameCID 159770558
PubChem CID159770558
Molecular FormulaC236H297ClF2N25O28SY4-5
Molecular Weight4393.26 g/mol
Exact Mass4389.82
IUPAC Name—
SMILESC#Cc1cccc([NH+](Cc2c[c-]c(CC(C)C)cc2)c2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[N+](C)(C)Cc1c[c-]c(CC(C)C)cc1.CC(C)Cc1ccc(COC(=O)Nc2ccn([C@@H]3C(F)=C(COC(=O)OCc4cc[c-]cc4)[C@H](O)[C@@H]3O)c(=O)n2)cc1.CC(C)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(N(c4ccc(OCc5cccc(F)c5)c(Cl)c4)C(C)C)c3c2)o1.CC(C)NCCCCC(CCOC=O)C(C)C.CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4c[c-]c(CC(C)C)cc34)[C@@](C(=O)OC)(c3ccc4c(c3)[C@@]35CCN6CC=C[C@@](CC)(C[C@](O)(C(=O)OC)C3N4C)[C@H]65)C2)C1.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.Cc1ccc(Cn2c(C(=O)C(=O)Nc3cc[n+](C(C)C)cc3)cc3ccccc32)cc1.[Y].[Y].[Y].[Y]
InChIInChI=1S/C47H61N4O6.C39H47N7O2.C35H38ClFN4O4S.C33H36N3O4.C30H31FN3O8.C26H25N3O2.C14H29NO2.4C3H7.4Y/c1-8-43-16-10-18-51-20-17-45(39(43)51)35-23-32(12-14-37(35)49(5)40(45)47(55,27-43)42(53)57-7)46(41(52)56-6)25-31-24-44(54,9-2)28-50(26-31)19-15-33-34-22-30(21-29(3)4)11-13-36(34)48-38(33)46;1-9-38(47)41-33-23-34(43-39-40-19-18-32(42-39)31-25-45(5)35-13-11-10-12-30(31)35)37(48-8)24-36(33)44(4)20-21-46(6,7)26-29-16-14-28(15-17-29)22-27(2)3;1-23(2)40(15-16-46(5,42)43)20-29-11-14-33(45-29)26-9-12-32-30(18-26)35(39-22-38-32)41(24(3)4)28-10-13-34(31(36)19-28)44-21-25-7-6-8-27(37)17-25;1-6-25-8-7-9-28(19-25)36(22-27-12-10-26(11-13-27)18-24(2)3)33-29-20-31(39-16-14-37-4)32(40-17-15-38-5)21-30(29)34-23-35-33;1-18(2)14-19-8-10-21(11-9-19)15-40-29(38)33-23-12-13-34(28(37)32-23)25-24(31)22(26(35)27(25)36)17-42-30(39)41-16-20-6-4-3-5-7-20;1-18(2)28-14-12-22(13-15-28)27-26(31)25(30)24-16-21-6-4-5-7-23(21)29(24)17-20-10-8-19(3)9-11-20;1-12(2)14(8-10-17-11-16)7-5-6-9-15-13(3)4;4*1-3-2;;;;/h10,12-14,16,22-23,29,31,39-40,48,54-55H,8-9,15,17-21,24-28H2,1-7H3;9-14,16-19,23-25,27H,1,20-22,26H2,2-8H3,(H,41,47)(H,40,42,43);6-14,17-19,22-24H,15-16,20-21H2,1-5H3;1,7-10,12-13,19-21,23-24H,14-18,22H2,2-5H3;4-13,18,25-27,35-36H,14-17H2,1-2H3,(H,32,33,37,38);4-16,18H,17H2,1-3H3;11-15H,5-10H2,1-4H3;4*3H,1-2H3;;;;/q-1;;;2*-1;;;4*-1;;;;/p+2/t31-,39-,40?,43-,44-,45+,46-,47+;;;;25-,26+,27-;;;;;;;;;;/m0...1........../s1
InChIKeyFADLQBVKSGMAMD-YFZXDMFHSA-P
XLogP41.87
TPSA601.31 Ų
H-Bond Donors11
H-Bond Acceptors46
Rotatable Bonds75
Heavy Atoms297
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004393.26
LogP ≤ 541.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1046

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Frequently Asked Questions

What is the IUPAC name of CID 159770558?
The IUPAC name of CID 159770558 (CID 159770558) is not available.
What is the SMILES notation for CID 159770558?
The canonical SMILES for CID 159770558 is C#Cc1cccc([NH+](Cc2c[c-]c(CC(C)C)cc2)c2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC[N+](C)(C)Cc1c[c-]c(CC(C)C)cc1.CC(C)Cc1ccc(COC(=O)Nc2ccn([C@@H]3C(F)=C(COC(=O)OCc4cc[c-]cc4)[C@H](O)[C@@H]3O)c(=O)n2)cc1.CC(C)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(N(c4ccc(OCc5cccc(F)c5)c(Cl)c4)C(C)C)c3c2)o1.CC(C)NCCCCC(CCOC=O)C(C)C.CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4c[c-]c(CC(C)C)cc34)[C@@](C(=O)OC)(c3ccc4c(c3)[C@@]35CCN6CC=C[C@@](CC)(C[C@](O)(C(=O)OC)C3N4C)[C@H]65)C2)C1.C[CH-]C.C[CH-]C.C[CH-]C.C[CH-]C.Cc1ccc(Cn2c(C(=O)C(=O)Nc3cc[n+](C(C)C)cc3)cc3ccccc32)cc1.[Y].[Y].[Y].[Y].
What is the InChIKey of CID 159770558?
The InChIKey is FADLQBVKSGMAMD-YFZXDMFHSA-P. The full InChI is InChI=1S/C47H61N4O6.C39H47N7O2.C35H38ClFN4O4S.C33H36N3O4.C30H31FN3O8.C26H25N3O2.C14H29NO2.4C3H7.4Y/c1-8-43-16-10-18-51-20-17-45(39(43)51)35-23-32(12-14-37(35)49(5)40(45)47(55,27-43)42(53)57-7)46(41(52)56-6)25-31-24-44(54,9-2)28-50(26-31)19-15-33-34-22-30(21-29(3)4)11-13-36(34)48-38(33)46;1-9-38(47)41-33-23-34(43-39-40-19-18-32(42-39)31-25-45(5)35-13-11-10-12-30(31)35)37(48-8)24-36(33)44(4)20-21-46(6,7)26-29-16-14-28(15-17-29)22-27(2)3;1-23(2)40(15-16-46(5,42)43)20-29-11-14-33(45-29)26-9-12-32-30(18-26)35(39-22-38-32)41(24(3)4)28-10-13-34(31(36)19-28)44-21-25-7-6-8-27(37)17-25;1-6-25-8-7-9-28(19-25)36(22-27-12-10-26(11-13-27)18-24(2)3)33-29-20-31(39-16-14-37-4)32(40-17-15-38-5)21-30(29)34-23-35-33;1-18(2)14-19-8-10-21(11-9-19)15-40-29(38)33-23-12-13-34(28(37)32-23)25-24(31)22(26(35)27(25)36)17-42-30(39)41-16-20-6-4-3-5-7-20;1-18(2)28-14-12-22(13-15-28)27-26(31)25(30)24-16-21-6-4-5-7-23(21)29(24)17-20-10-8-19(3)9-11-20;1-12(2)14(8-10-17-11-16)7-5-6-9-15-13(3)4;4*1-3-2;;;;/h10,12-14,16,22-23,29,31,39-40,48,54-55H,8-9,15,17-21,24-28H2,1-7H3;9-14,16-19,23-25,27H,1,20-22,26H2,2-8H3,(H,41,47)(H,40,42,43);6-14,17-19,22-24H,15-16,20-21H2,1-5H3;1,7-10,12-13,19-21,23-24H,14-18,22H2,2-5H3;4-13,18,25-27,35-36H,14-17H2,1-2H3,(H,32,33,37,38);4-16,18H,17H2,1-3H3;11-15H,5-10H2,1-4H3;4*3H,1-2H3;;;;/q-1;;;2*-1;;;4*-1;;;;/p+2/t31-,39-,40?,43-,44-,45+,46-,47+;;;;25-,26+,27-;;;;;;;;;;/m0...1........../s1.
What are the key properties of CID 159770558?
CID 159770558 has a molecular weight of 4393.26 g/mol, XLogP of 41.87, 75 rotatable bonds, 11 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159770558 is sourced from PubChem (CID 159770558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).