CID 157481406

C117H141BBrCl3N23O17S — CID 157481406

IUPAC—
SMILESC.C#CC(=O)OCc1ccccc1.C=CC(=O)OCC.CCOC(=O)/C=C/c1cc(C2CC2)cnc1N.CCOC(=O)CCc1cc(C2CC2)cn2cc(Cn3cc(C(=O)OCc4ccccc4)nn3)nc12.CCOC(=O)CCc1cc(C2CC2)cnc1N.CCOC(=O)CCc1cc(C2CC2)nn2cc(CCl)nc12.CCOC(=O)CCc1cc(C2CC2)nn2cc(CN=[N+]=[N-])nc12.Nc1ccc(C2CC2)cn1.Nc1ncc(C2CC2)cc1Br.O=C(CCl)CCl.[B]=NS
InChIInChI=1S/C26H27N5O4.C15H18ClN3O2.C15H18N6O2.C13H18N2O2.C13H16N2O2.C10H8O2.C8H9BrN2.C8H10N2.C5H8O2.C3H4Cl2O.CH4.BHNS/c1-2-34-24(32)11-10-20-12-21(19-8-9-19)13-30-14-22(27-25(20)30)15-31-16-23(28-29-31)26(33)35-17-18-6-4-3-5-7-18;1-2-21-14(20)6-5-11-7-13(10-3-4-10)18-19-9-12(8-16)17-15(11)19;1-2-23-14(22)6-5-11-7-13(10-3-4-10)19-21-9-12(8-17-20-16)18-15(11)21;2*1-2-17-12(16)6-5-10-7-11(9-3-4-9)8-15-13(10)14;1-2-10(11)12-8-9-6-4-3-5-7-9;9-7-3-6(5-1-2-5)4-11-8(7)10;9-8-4-3-7(5-10-8)6-1-2-6;1-3-5(6)7-4-2;4-1-3(6)2-5;;1-2-3/h3-7,12-14,16,19H,2,8-11,15,17H2,1H3;7,9-10H,2-6,8H2,1H3;7,9-10H,2-6,8H2,1H3;7-9H,2-6H2,1H3,(H2,14,15);5-9H,2-4H2,1H3,(H2,14,15);1,3-7H,8H2;3-5H,1-2H2,(H2,10,11);3-6H,1-2H2,(H2,9,10);3H,1,4H2,2H3;1-2H2;1H4;3H/b;;;;6-5+;;;;;;;
InChIKeyITVWPHZBJYDKIS-DFGNWHFMSA-N
MW2370.70 g/mol
LogP21.41
Rot. Bonds40

About CID 157481406

CID 157481406 (PubChem CID 157481406) has the molecular formula C117H141BBrCl3N23O17S and a molecular weight of 2370.70 g/mol.

Molecular Properties

Compound NameCID 157481406
PubChem CID157481406
Molecular FormulaC117H141BBrCl3N23O17S
Molecular Weight2370.70 g/mol
Exact Mass2366.89
IUPAC Name—
SMILESC.C#CC(=O)OCc1ccccc1.C=CC(=O)OCC.CCOC(=O)/C=C/c1cc(C2CC2)cnc1N.CCOC(=O)CCc1cc(C2CC2)cn2cc(Cn3cc(C(=O)OCc4ccccc4)nn3)nc12.CCOC(=O)CCc1cc(C2CC2)cnc1N.CCOC(=O)CCc1cc(C2CC2)nn2cc(CCl)nc12.CCOC(=O)CCc1cc(C2CC2)nn2cc(CN=[N+]=[N-])nc12.Nc1ccc(C2CC2)cn1.Nc1ncc(C2CC2)cc1Br.O=C(CCl)CCl.[B]=NS
InChIInChI=1S/C26H27N5O4.C15H18ClN3O2.C15H18N6O2.C13H18N2O2.C13H16N2O2.C10H8O2.C8H9BrN2.C8H10N2.C5H8O2.C3H4Cl2O.CH4.BHNS/c1-2-34-24(32)11-10-20-12-21(19-8-9-19)13-30-14-22(27-25(20)30)15-31-16-23(28-29-31)26(33)35-17-18-6-4-3-5-7-18;1-2-21-14(20)6-5-11-7-13(10-3-4-10)18-19-9-12(8-16)17-15(11)19;1-2-23-14(22)6-5-11-7-13(10-3-4-10)19-21-9-12(8-17-20-16)18-15(11)21;2*1-2-17-12(16)6-5-10-7-11(9-3-4-9)8-15-13(10)14;1-2-10(11)12-8-9-6-4-3-5-7-9;9-7-3-6(5-1-2-5)4-11-8(7)10;9-8-4-3-7(5-10-8)6-1-2-6;1-3-5(6)7-4-2;4-1-3(6)2-5;;1-2-3/h3-7,12-14,16,19H,2,8-11,15,17H2,1H3;7,9-10H,2-6,8H2,1H3;7,9-10H,2-6,8H2,1H3;7-9H,2-6H2,1H3,(H2,14,15);5-9H,2-4H2,1H3,(H2,14,15);1,3-7H,8H2;3-5H,1-2H2,(H2,10,11);3-6H,1-2H2,(H2,9,10);3H,1,4H2,2H3;1-2H2;1H4;3H/b;;;;6-5+;;;;;;;
InChIKeyITVWPHZBJYDKIS-DFGNWHFMSA-N
XLogP21.41
TPSA552.62 Ų
H-Bond Donors5
H-Bond Acceptors39
Rotatable Bonds40
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002370.70
LogP ≤ 521.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157481406?
The IUPAC name of CID 157481406 (CID 157481406) is not available.
What is the SMILES notation for CID 157481406?
The canonical SMILES for CID 157481406 is C.C#CC(=O)OCc1ccccc1.C=CC(=O)OCC.CCOC(=O)/C=C/c1cc(C2CC2)cnc1N.CCOC(=O)CCc1cc(C2CC2)cn2cc(Cn3cc(C(=O)OCc4ccccc4)nn3)nc12.CCOC(=O)CCc1cc(C2CC2)cnc1N.CCOC(=O)CCc1cc(C2CC2)nn2cc(CCl)nc12.CCOC(=O)CCc1cc(C2CC2)nn2cc(CN=[N+]=[N-])nc12.Nc1ccc(C2CC2)cn1.Nc1ncc(C2CC2)cc1Br.O=C(CCl)CCl.[B]=NS.
What is the InChIKey of CID 157481406?
The InChIKey is ITVWPHZBJYDKIS-DFGNWHFMSA-N. The full InChI is InChI=1S/C26H27N5O4.C15H18ClN3O2.C15H18N6O2.C13H18N2O2.C13H16N2O2.C10H8O2.C8H9BrN2.C8H10N2.C5H8O2.C3H4Cl2O.CH4.BHNS/c1-2-34-24(32)11-10-20-12-21(19-8-9-19)13-30-14-22(27-25(20)30)15-31-16-23(28-29-31)26(33)35-17-18-6-4-3-5-7-18;1-2-21-14(20)6-5-11-7-13(10-3-4-10)18-19-9-12(8-16)17-15(11)19;1-2-23-14(22)6-5-11-7-13(10-3-4-10)19-21-9-12(8-17-20-16)18-15(11)21;2*1-2-17-12(16)6-5-10-7-11(9-3-4-9)8-15-13(10)14;1-2-10(11)12-8-9-6-4-3-5-7-9;9-7-3-6(5-1-2-5)4-11-8(7)10;9-8-4-3-7(5-10-8)6-1-2-6;1-3-5(6)7-4-2;4-1-3(6)2-5;;1-2-3/h3-7,12-14,16,19H,2,8-11,15,17H2,1H3;7,9-10H,2-6,8H2,1H3;7,9-10H,2-6,8H2,1H3;7-9H,2-6H2,1H3,(H2,14,15);5-9H,2-4H2,1H3,(H2,14,15);1,3-7H,8H2;3-5H,1-2H2,(H2,10,11);3-6H,1-2H2,(H2,9,10);3H,1,4H2,2H3;1-2H2;1H4;3H/b;;;;6-5+;;;;;;;.
What are the key properties of CID 157481406?
CID 157481406 has a molecular weight of 2370.70 g/mol, XLogP of 21.41, 40 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157481406 is sourced from PubChem (CID 157481406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).