CID 157496136

C142H187Cl2N13O27S7 — CID 157496136

IUPAC—
SMILESCCO.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)N(Cc2cccc(CS(C)(=O)=O)c2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=O)N(Cc2cccc(NS(C)(=O)=O)c2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=O)NC1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=S)N(Cc2cccc(NS(C)(=O)=O)c2)C1=O.CS(=O)(=O)Cc1cccc(COS(C)(=O)=O)c1.Cc1cccc(COS(C)(=O)=O)c1.ClCCl.NO.Nc1cccc(CO)c1
InChIInChI=1S/C31H39N3O4S.C30H37N3O5S.C30H37N3O4S2.C22H28N2O3.C10H14O5S2.C9H12O3S.C7H9NO.C2H6O.CH2Cl2.H3NO/c1-38-26-12-14-30(15-13-26)18-25-11-10-22(9-8-21-6-7-21)17-27(25)31(30)28(35)34(29(32)33-31)19-23-4-3-5-24(16-23)20-39(2,36)37;1-38-25-12-14-29(15-13-25)18-23-11-10-21(9-8-20-6-7-20)17-26(23)30(29)27(34)33(28(35)31-30)19-22-4-3-5-24(16-22)32-39(2,36)37;1-37-25-12-14-29(15-13-25)18-23-11-10-21(9-8-20-6-7-20)17-26(23)30(29)27(34)33(28(38)31-30)19-22-4-3-5-24(16-22)32-39(2,35)36;1-27-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(26)24-22;1-16(11,12)8-10-5-3-4-9(6-10)7-15-17(2,13)14;1-8-4-3-5-9(6-8)7-12-13(2,10)11;8-7-3-1-2-6(4-7)5-9;1-2-3;2-1-3;1-2/h3-5,10-11,16-17,21,26H,6-9,12-15,18-20H2,1-2H3,(H2,32,33);3-5,10-11,16-17,20,25,32H,6-9,12-15,18-19H2,1-2H3,(H,31,35);3-5,10-11,16-17,20,25,32H,6-9,12-15,18-19H2,1-2H3,(H,31,38);6-7,12,14,17H,2-5,8-11,13H2,1H3,(H2,23,24,25,26);3-6H,7-8H2,1-2H3;3-6H,7H2,1-2H3;1-4,9H,5,8H2;3H,2H2,1H3;1H2;2H,1H2
InChIKeyBXVWYBQGHRTXIT-UHFFFAOYSA-N
MW2803.50 g/mol
LogP20.27
Rot. Bonds37

About CID 157496136

CID 157496136 (PubChem CID 157496136) has the molecular formula C142H187Cl2N13O27S7 and a molecular weight of 2803.50 g/mol.

Molecular Properties

Compound NameCID 157496136
PubChem CID157496136
Molecular FormulaC142H187Cl2N13O27S7
Molecular Weight2803.50 g/mol
Exact Mass2800.11
IUPAC Name—
SMILESCCO.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)N(Cc2cccc(CS(C)(=O)=O)c2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=O)N(Cc2cccc(NS(C)(=O)=O)c2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=O)NC1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=S)N(Cc2cccc(NS(C)(=O)=O)c2)C1=O.CS(=O)(=O)Cc1cccc(COS(C)(=O)=O)c1.Cc1cccc(COS(C)(=O)=O)c1.ClCCl.NO.Nc1cccc(CO)c1
InChIInChI=1S/C31H39N3O4S.C30H37N3O5S.C30H37N3O4S2.C22H28N2O3.C10H14O5S2.C9H12O3S.C7H9NO.C2H6O.CH2Cl2.H3NO/c1-38-26-12-14-30(15-13-26)18-25-11-10-22(9-8-21-6-7-21)17-27(25)31(30)28(35)34(29(32)33-31)19-23-4-3-5-24(16-23)20-39(2,36)37;1-38-25-12-14-29(15-13-25)18-23-11-10-21(9-8-20-6-7-20)17-26(23)30(29)27(34)33(28(35)31-30)19-22-4-3-5-24(16-22)32-39(2,36)37;1-37-25-12-14-29(15-13-25)18-23-11-10-21(9-8-20-6-7-20)17-26(23)30(29)27(34)33(28(38)31-30)19-22-4-3-5-24(16-22)32-39(2,35)36;1-27-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(26)24-22;1-16(11,12)8-10-5-3-4-9(6-10)7-15-17(2,13)14;1-8-4-3-5-9(6-8)7-12-13(2,10)11;8-7-3-1-2-6(4-7)5-9;1-2-3;2-1-3;1-2/h3-5,10-11,16-17,21,26H,6-9,12-15,18-20H2,1-2H3,(H2,32,33);3-5,10-11,16-17,20,25,32H,6-9,12-15,18-19H2,1-2H3,(H,31,35);3-5,10-11,16-17,20,25,32H,6-9,12-15,18-19H2,1-2H3,(H,31,38);6-7,12,14,17H,2-5,8-11,13H2,1H3,(H2,23,24,25,26);3-6H,7-8H2,1-2H3;3-6H,7H2,1-2H3;1-4,9H,5,8H2;3H,2H2,1H3;1H2;2H,1H2
InChIKeyBXVWYBQGHRTXIT-UHFFFAOYSA-N
XLogP20.27
TPSA595.65 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds37
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002803.50
LogP ≤ 520.27
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157496136?
The IUPAC name of CID 157496136 (CID 157496136) is not available.
What is the SMILES notation for CID 157496136?
The canonical SMILES for CID 157496136 is CCO.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21N=C(N)N(Cc2cccc(CS(C)(=O)=O)c2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=O)N(Cc2cccc(NS(C)(=O)=O)c2)C1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=O)NC1=O.COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1C21NC(=S)N(Cc2cccc(NS(C)(=O)=O)c2)C1=O.CS(=O)(=O)Cc1cccc(COS(C)(=O)=O)c1.Cc1cccc(COS(C)(=O)=O)c1.ClCCl.NO.Nc1cccc(CO)c1.
What is the InChIKey of CID 157496136?
The InChIKey is BXVWYBQGHRTXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S.C30H37N3O5S.C30H37N3O4S2.C22H28N2O3.C10H14O5S2.C9H12O3S.C7H9NO.C2H6O.CH2Cl2.H3NO/c1-38-26-12-14-30(15-13-26)18-25-11-10-22(9-8-21-6-7-21)17-27(25)31(30)28(35)34(29(32)33-31)19-23-4-3-5-24(16-23)20-39(2,36)37;1-38-25-12-14-29(15-13-25)18-23-11-10-21(9-8-20-6-7-20)17-26(23)30(29)27(34)33(28(35)31-30)19-22-4-3-5-24(16-22)32-39(2,36)37;1-37-25-12-14-29(15-13-25)18-23-11-10-21(9-8-20-6-7-20)17-26(23)30(29)27(34)33(28(38)31-30)19-22-4-3-5-24(16-22)32-39(2,35)36;1-27-17-8-10-21(11-9-17)13-16-7-6-15(5-4-14-2-3-14)12-18(16)22(21)19(25)23-20(26)24-22;1-16(11,12)8-10-5-3-4-9(6-10)7-15-17(2,13)14;1-8-4-3-5-9(6-8)7-12-13(2,10)11;8-7-3-1-2-6(4-7)5-9;1-2-3;2-1-3;1-2/h3-5,10-11,16-17,21,26H,6-9,12-15,18-20H2,1-2H3,(H2,32,33);3-5,10-11,16-17,20,25,32H,6-9,12-15,18-19H2,1-2H3,(H,31,35);3-5,10-11,16-17,20,25,32H,6-9,12-15,18-19H2,1-2H3,(H,31,38);6-7,12,14,17H,2-5,8-11,13H2,1H3,(H2,23,24,25,26);3-6H,7-8H2,1-2H3;3-6H,7H2,1-2H3;1-4,9H,5,8H2;3H,2H2,1H3;1H2;2H,1H2.
What are the key properties of CID 157496136?
CID 157496136 has a molecular weight of 2803.50 g/mol, XLogP of 20.27, 37 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157496136 is sourced from PubChem (CID 157496136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).