CID 157263173

C80H88BBr3N18O14S3 — CID 157263173

IUPAC—
SMILESC.CC(=O)Cn1nc(C(C)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.COc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@]3(C)C[C@@H]23)cn1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)O)cn1.COc1ncc(Br)cn1.C[C@@]12C[C@@H](C(=O)Nc3cccc(Br)n3)N[C@@H]1C2.S.S=S
InChIInChI=1S/C28H26BrN7O4.C18H23BN2O4.C16H14N4O4.C12H14BrN3O.C5H5BrN2O.CH4.S2.H2S/c1-15(37)25-18-9-16(17-12-30-27(40-3)31-13-17)7-8-19(18)35(34-25)14-24(38)36-20(10-28(2)11-21(28)36)26(39)33-23-6-4-5-22(29)32-23;1-11(22)10-21-15-8-7-13(9-14(15)16(20-21)12(2)23)19-24-17(3,4)18(5,6)25-19;1-9(21)15-12-5-10(11-6-17-16(24-2)18-7-11)3-4-13(12)20(19-15)8-14(22)23;1-12-5-7(14-8(12)6-12)11(17)16-10-4-2-3-9(13)15-10;1-9-5-7-2-4(6)3-8-5;;1-2;/h4-9,12-13,20-21H,10-11,14H2,1-3H3,(H,32,33,39);7-9H,10H2,1-6H3;3-7H,8H2,1-2H3,(H,22,23);2-4,7-8,14H,5-6H2,1H3,(H,15,16,17);2-3H,1H3;1H4;;1H2/t20-,21+,28-;;;7-,8+,12-;;;;/m0..0..../s1
InChIKeyAXRVLVZUFOPVMI-SPDQBWAUSA-N
MW1872.42 g/mol
LogP11.71
Rot. Bonds19

About CID 157263173

CID 157263173 (PubChem CID 157263173) has the molecular formula C80H88BBr3N18O14S3 and a molecular weight of 1872.42 g/mol.

Molecular Properties

Compound NameCID 157263173
PubChem CID157263173
Molecular FormulaC80H88BBr3N18O14S3
Molecular Weight1872.42 g/mol
Exact Mass1868.35
IUPAC Name—
SMILESC.CC(=O)Cn1nc(C(C)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.COc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@]3(C)C[C@@H]23)cn1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)O)cn1.COc1ncc(Br)cn1.C[C@@]12C[C@@H](C(=O)Nc3cccc(Br)n3)N[C@@H]1C2.S.S=S
InChIInChI=1S/C28H26BrN7O4.C18H23BN2O4.C16H14N4O4.C12H14BrN3O.C5H5BrN2O.CH4.S2.H2S/c1-15(37)25-18-9-16(17-12-30-27(40-3)31-13-17)7-8-19(18)35(34-25)14-24(38)36-20(10-28(2)11-21(28)36)26(39)33-23-6-4-5-22(29)32-23;1-11(22)10-21-15-8-7-13(9-14(15)16(20-21)12(2)23)19-24-17(3,4)18(5,6)25-19;1-9(21)15-12-5-10(11-6-17-16(24-2)18-7-11)3-4-13(12)20(19-15)8-14(22)23;1-12-5-7(14-8(12)6-12)11(17)16-10-4-2-3-9(13)15-10;1-9-5-7-2-4(6)3-8-5;;1-2;/h4-9,12-13,20-21H,10-11,14H2,1-3H3,(H,32,33,39);7-9H,10H2,1-6H3;3-7H,8H2,1-2H3,(H,22,23);2-4,7-8,14H,5-6H2,1H3,(H,15,16,17);2-3H,1H3;1H4;;1H2/t20-,21+,28-;;;7-,8+,12-;;;;/m0..0..../s1
InChIKeyAXRVLVZUFOPVMI-SPDQBWAUSA-N
XLogP11.71
TPSA398.85 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds19
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001872.42
LogP ≤ 511.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157263173?
The IUPAC name of CID 157263173 (CID 157263173) is not available.
What is the SMILES notation for CID 157263173?
The canonical SMILES for CID 157263173 is C.CC(=O)Cn1nc(C(C)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.COc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@]3(C)C[C@@H]23)cn1.COc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)O)cn1.COc1ncc(Br)cn1.C[C@@]12C[C@@H](C(=O)Nc3cccc(Br)n3)N[C@@H]1C2.S.S=S.
What is the InChIKey of CID 157263173?
The InChIKey is AXRVLVZUFOPVMI-SPDQBWAUSA-N. The full InChI is InChI=1S/C28H26BrN7O4.C18H23BN2O4.C16H14N4O4.C12H14BrN3O.C5H5BrN2O.CH4.S2.H2S/c1-15(37)25-18-9-16(17-12-30-27(40-3)31-13-17)7-8-19(18)35(34-25)14-24(38)36-20(10-28(2)11-21(28)36)26(39)33-23-6-4-5-22(29)32-23;1-11(22)10-21-15-8-7-13(9-14(15)16(20-21)12(2)23)19-24-17(3,4)18(5,6)25-19;1-9(21)15-12-5-10(11-6-17-16(24-2)18-7-11)3-4-13(12)20(19-15)8-14(22)23;1-12-5-7(14-8(12)6-12)11(17)16-10-4-2-3-9(13)15-10;1-9-5-7-2-4(6)3-8-5;;1-2;/h4-9,12-13,20-21H,10-11,14H2,1-3H3,(H,32,33,39);7-9H,10H2,1-6H3;3-7H,8H2,1-2H3,(H,22,23);2-4,7-8,14H,5-6H2,1H3,(H,15,16,17);2-3H,1H3;1H4;;1H2/t20-,21+,28-;;;7-,8+,12-;;;;/m0..0..../s1.
What are the key properties of CID 157263173?
CID 157263173 has a molecular weight of 1872.42 g/mol, XLogP of 11.71, 19 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157263173 is sourced from PubChem (CID 157263173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).