CID 160779021

C236H262BrCl5N7Na5O47S6 — CID 160779021

IUPAC—
SMILESCC(C)(C)c1cc(C(=O)Cl)cc(C(C)(C)C)c1O.Cc1cc(C)c(Cc2ccccc2C(=O)O)c(C)c1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C)c(Cc2ccccc2C(=O)O)c(C)c1N.Cc1cc(C)c(N)c(C)c1N.Cc1cc(C)c(Nc2ccc(C(c3ccc(Nc4c(C)cc(C)c(CC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)c4C)c(C(=O)O)c3)c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])cc2)c(C)c1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C)c(Nc2ccc([C+](c3ccc(Nc4c(C)cc(C)c(CC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)c4C)c(C(=O)O)c3)c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])cc2)c(C)c1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.O=C(O)c1ccccc1Br.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.O=C=O.O=C=O.O=Cc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C70H82N2O12S2.C70H80N2O12S2.C33H40O4.C17H19NO2.C15H21ClO2.C9H14N2.C7H5BrO2.C7H6O7S2.C6Cl4O2.2CO2.5Na/c2*1-37-27-39(3)62(41(5)50(37)35-58(73)45-30-53(67(7,8)9)64(75)54(31-45)68(10,11)12)71-47-22-19-43(20-23-47)61(49-25-24-48(85(79,80)81)34-60(49)86(82,83)84)44-21-26-57(52(29-44)66(77)78)72-63-40(4)28-38(2)51(42(63)6)36-59(74)46-32-55(69(13,14)15)65(76)56(33-46)70(16,17)18;1-19-14-20(2)26(21(3)25(19)15-22-12-10-11-13-24(22)31(36)37)18-29(34)23-16-27(32(4,5)6)30(35)28(17-23)33(7,8)9;1-10-8-11(2)16(18)12(3)15(10)9-13-6-4-5-7-14(13)17(19)20;1-14(2,3)10-7-9(13(16)18)8-11(12(10)17)15(4,5)6;1-5-4-6(2)9(11)7(3)8(5)10;8-6-4-2-1-3-5(6)7(9)10;8-4-5-1-2-6(15(9,10)11)3-7(5)16(12,13)14;7-1-2(8)6(12)4(10)3(9)5(1)11;2*2-1-3;;;;;/h19-34,61,71-72,75-76H,35-36H2,1-18H3,(H,77,78)(H,79,80,81)(H,82,83,84);19-34,71-72H,35-36H2,1-18H3,(H4-,73,74,75,76,77,78,79,80,81,82,83,84);10-14,16-17,35H,15,18H2,1-9H3,(H,36,37);4-8H,9,18H2,1-3H3,(H,19,20);7-8,17H,1-6H3;4H,10-11H2,1-3H3;1-4H,(H,9,10);1-4H,(H,9,10,11)(H,12,13,14);;;;;;;;/q;;;;;;;;;;;5*+1/p-5
InChIKeySAIFHGMZEYGOCL-UHFFFAOYSA-I
MW4513.21 g/mol
LogP35.24
Rot. Bonds46

About CID 160779021

CID 160779021 (PubChem CID 160779021) has the molecular formula C236H262BrCl5N7Na5O47S6 and a molecular weight of 4513.21 g/mol.

Molecular Properties

Compound NameCID 160779021
PubChem CID160779021
Molecular FormulaC236H262BrCl5N7Na5O47S6
Molecular Weight4513.21 g/mol
Exact Mass4506.38
IUPAC Name—
SMILESCC(C)(C)c1cc(C(=O)Cl)cc(C(C)(C)C)c1O.Cc1cc(C)c(Cc2ccccc2C(=O)O)c(C)c1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C)c(Cc2ccccc2C(=O)O)c(C)c1N.Cc1cc(C)c(N)c(C)c1N.Cc1cc(C)c(Nc2ccc(C(c3ccc(Nc4c(C)cc(C)c(CC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)c4C)c(C(=O)O)c3)c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])cc2)c(C)c1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C)c(Nc2ccc([C+](c3ccc(Nc4c(C)cc(C)c(CC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)c4C)c(C(=O)O)c3)c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])cc2)c(C)c1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.O=C(O)c1ccccc1Br.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.O=C=O.O=C=O.O=Cc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C70H82N2O12S2.C70H80N2O12S2.C33H40O4.C17H19NO2.C15H21ClO2.C9H14N2.C7H5BrO2.C7H6O7S2.C6Cl4O2.2CO2.5Na/c2*1-37-27-39(3)62(41(5)50(37)35-58(73)45-30-53(67(7,8)9)64(75)54(31-45)68(10,11)12)71-47-22-19-43(20-23-47)61(49-25-24-48(85(79,80)81)34-60(49)86(82,83)84)44-21-26-57(52(29-44)66(77)78)72-63-40(4)28-38(2)51(42(63)6)36-59(74)46-32-55(69(13,14)15)65(76)56(33-46)70(16,17)18;1-19-14-20(2)26(21(3)25(19)15-22-12-10-11-13-24(22)31(36)37)18-29(34)23-16-27(32(4,5)6)30(35)28(17-23)33(7,8)9;1-10-8-11(2)16(18)12(3)15(10)9-13-6-4-5-7-14(13)17(19)20;1-14(2,3)10-7-9(13(16)18)8-11(12(10)17)15(4,5)6;1-5-4-6(2)9(11)7(3)8(5)10;8-6-4-2-1-3-5(6)7(9)10;8-4-5-1-2-6(15(9,10)11)3-7(5)16(12,13)14;7-1-2(8)6(12)4(10)3(9)5(1)11;2*2-1-3;;;;;/h19-34,61,71-72,75-76H,35-36H2,1-18H3,(H,77,78)(H,79,80,81)(H,82,83,84);19-34,71-72H,35-36H2,1-18H3,(H4-,73,74,75,76,77,78,79,80,81,82,83,84);10-14,16-17,35H,15,18H2,1-9H3,(H,36,37);4-8H,9,18H2,1-3H3,(H,19,20);7-8,17H,1-6H3;4H,10-11H2,1-3H3;1-4H,(H,9,10);1-4H,(H,9,10,11)(H,12,13,14);;;;;;;;/q;;;;;;;;;;;5*+1/p-5
InChIKeySAIFHGMZEYGOCL-UHFFFAOYSA-I
XLogP35.24
TPSA999.17 Ų
H-Bond Donors18
H-Bond Acceptors49
Rotatable Bonds46
Heavy Atoms307
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004513.21
LogP ≤ 535.24
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1049

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Frequently Asked Questions

What is the IUPAC name of CID 160779021?
The IUPAC name of CID 160779021 (CID 160779021) is not available.
What is the SMILES notation for CID 160779021?
The canonical SMILES for CID 160779021 is CC(C)(C)c1cc(C(=O)Cl)cc(C(C)(C)C)c1O.Cc1cc(C)c(Cc2ccccc2C(=O)O)c(C)c1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C)c(Cc2ccccc2C(=O)O)c(C)c1N.Cc1cc(C)c(N)c(C)c1N.Cc1cc(C)c(Nc2ccc(C(c3ccc(Nc4c(C)cc(C)c(CC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)c4C)c(C(=O)O)c3)c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])cc2)c(C)c1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.Cc1cc(C)c(Nc2ccc([C+](c3ccc(Nc4c(C)cc(C)c(CC(=O)c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)c4C)c(C(=O)O)c3)c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])cc2)c(C)c1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.O=C(O)c1ccccc1Br.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.O=C=O.O=C=O.O=Cc1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of CID 160779021?
The InChIKey is SAIFHGMZEYGOCL-UHFFFAOYSA-I. The full InChI is InChI=1S/C70H82N2O12S2.C70H80N2O12S2.C33H40O4.C17H19NO2.C15H21ClO2.C9H14N2.C7H5BrO2.C7H6O7S2.C6Cl4O2.2CO2.5Na/c2*1-37-27-39(3)62(41(5)50(37)35-58(73)45-30-53(67(7,8)9)64(75)54(31-45)68(10,11)12)71-47-22-19-43(20-23-47)61(49-25-24-48(85(79,80)81)34-60(49)86(82,83)84)44-21-26-57(52(29-44)66(77)78)72-63-40(4)28-38(2)51(42(63)6)36-59(74)46-32-55(69(13,14)15)65(76)56(33-46)70(16,17)18;1-19-14-20(2)26(21(3)25(19)15-22-12-10-11-13-24(22)31(36)37)18-29(34)23-16-27(32(4,5)6)30(35)28(17-23)33(7,8)9;1-10-8-11(2)16(18)12(3)15(10)9-13-6-4-5-7-14(13)17(19)20;1-14(2,3)10-7-9(13(16)18)8-11(12(10)17)15(4,5)6;1-5-4-6(2)9(11)7(3)8(5)10;8-6-4-2-1-3-5(6)7(9)10;8-4-5-1-2-6(15(9,10)11)3-7(5)16(12,13)14;7-1-2(8)6(12)4(10)3(9)5(1)11;2*2-1-3;;;;;/h19-34,61,71-72,75-76H,35-36H2,1-18H3,(H,77,78)(H,79,80,81)(H,82,83,84);19-34,71-72H,35-36H2,1-18H3,(H4-,73,74,75,76,77,78,79,80,81,82,83,84);10-14,16-17,35H,15,18H2,1-9H3,(H,36,37);4-8H,9,18H2,1-3H3,(H,19,20);7-8,17H,1-6H3;4H,10-11H2,1-3H3;1-4H,(H,9,10);1-4H,(H,9,10,11)(H,12,13,14);;;;;;;;/q;;;;;;;;;;;5*+1/p-5.
What are the key properties of CID 160779021?
CID 160779021 has a molecular weight of 4513.21 g/mol, XLogP of 35.24, 46 rotatable bonds, 18 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160779021 is sourced from PubChem (CID 160779021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).