CID 157363977

C103H124BClFN13NaO16 — CID 157363977

IUPAC—
SMILESCC(C)COC(=O)Cl.COC(=O)CC[C@H](NC(=O)c1ccc(-c2ccccn2)cc1)C(=O)N1CCCCC1.N[C@@H]1C[C@H]1c1ccc(F)cc1.O=C(N[C@@H](CCCO)C(=O)N1CCCCC1)c1ccc(-c2ccccn2)cc1.O=C(O)CC[C@H](NC(=O)c1ccc(-c2ccccn2)cc1)C(=O)N1CCCCC1.O=CCC[C@H](NC(=O)c1ccc(-c2ccccn2)cc1)C(=O)N1CCCCC1.[B].[H-].[Na+]
InChIInChI=1S/C23H27N3O4.C22H25N3O4.C22H27N3O3.C22H25N3O3.C9H10FN.C5H9ClO2.B.Na.H/c1-30-21(27)13-12-20(23(29)26-15-5-2-6-16-26)25-22(28)18-10-8-17(9-11-18)19-7-3-4-14-24-19;26-20(27)12-11-19(22(29)25-14-4-1-5-15-25)24-21(28)17-9-7-16(8-10-17)18-6-2-3-13-23-18;2*26-16-6-8-20(22(28)25-14-4-1-5-15-25)24-21(27)18-11-9-17(10-12-18)19-7-2-3-13-23-19;10-7-3-1-6(2-4-7)8-5-9(8)11;1-4(2)3-8-5(6)7;;;/h3-4,7-11,14,20H,2,5-6,12-13,15-16H2,1H3,(H,25,28);2-3,6-10,13,19H,1,4-5,11-12,14-15H2,(H,24,28)(H,26,27);2-3,7,9-13,20,26H,1,4-6,8,14-16H2,(H,24,27);2-3,7,9-13,16,20H,1,4-6,8,14-15H2,(H,24,27);1-4,8-9H,5,11H2;4H,3H2,1-2H3;;;/q;;;;;;;+1;-1/t20-;19-;2*20-;8-,9+;;;;/m00000..../s1
InChIKeyMSRYQUXIPPUETB-XMHDSTGGSA-N
MW1888.45 g/mol
LogP11.40
Rot. Bonds31

About CID 157363977

CID 157363977 (PubChem CID 157363977) has the molecular formula C103H124BClFN13NaO16 and a molecular weight of 1888.45 g/mol.

Molecular Properties

Compound NameCID 157363977
PubChem CID157363977
Molecular FormulaC103H124BClFN13NaO16
Molecular Weight1888.45 g/mol
Exact Mass1886.90
IUPAC Name—
SMILESCC(C)COC(=O)Cl.COC(=O)CC[C@H](NC(=O)c1ccc(-c2ccccn2)cc1)C(=O)N1CCCCC1.N[C@@H]1C[C@H]1c1ccc(F)cc1.O=C(N[C@@H](CCCO)C(=O)N1CCCCC1)c1ccc(-c2ccccn2)cc1.O=C(O)CC[C@H](NC(=O)c1ccc(-c2ccccn2)cc1)C(=O)N1CCCCC1.O=CCC[C@H](NC(=O)c1ccc(-c2ccccn2)cc1)C(=O)N1CCCCC1.[B].[H-].[Na+]
InChIInChI=1S/C23H27N3O4.C22H25N3O4.C22H27N3O3.C22H25N3O3.C9H10FN.C5H9ClO2.B.Na.H/c1-30-21(27)13-12-20(23(29)26-15-5-2-6-16-26)25-22(28)18-10-8-17(9-11-18)19-7-3-4-14-24-19;26-20(27)12-11-19(22(29)25-14-4-1-5-15-25)24-21(28)17-9-7-16(8-10-17)18-6-2-3-13-23-18;2*26-16-6-8-20(22(28)25-14-4-1-5-15-25)24-21(27)18-11-9-17(10-12-18)19-7-2-3-13-23-19;10-7-3-1-6(2-4-7)8-5-9(8)11;1-4(2)3-8-5(6)7;;;/h3-4,7-11,14,20H,2,5-6,12-13,15-16H2,1H3,(H,25,28);2-3,6-10,13,19H,1,4-5,11-12,14-15H2,(H,24,28)(H,26,27);2-3,7,9-13,20,26H,1,4-6,8,14-16H2,(H,24,27);2-3,7,9-13,16,20H,1,4-6,8,14-15H2,(H,24,27);1-4,8-9H,5,11H2;4H,3H2,1-2H3;;;/q;;;;;;;+1;-1/t20-;19-;2*20-;8-,9+;;;;/m00000..../s1
InChIKeyMSRYQUXIPPUETB-XMHDSTGGSA-N
XLogP11.40
TPSA402.42 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001888.45
LogP ≤ 511.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157363977?
The IUPAC name of CID 157363977 (CID 157363977) is not available.
What is the SMILES notation for CID 157363977?
The canonical SMILES for CID 157363977 is CC(C)COC(=O)Cl.COC(=O)CC[C@H](NC(=O)c1ccc(-c2ccccn2)cc1)C(=O)N1CCCCC1.N[C@@H]1C[C@H]1c1ccc(F)cc1.O=C(N[C@@H](CCCO)C(=O)N1CCCCC1)c1ccc(-c2ccccn2)cc1.O=C(O)CC[C@H](NC(=O)c1ccc(-c2ccccn2)cc1)C(=O)N1CCCCC1.O=CCC[C@H](NC(=O)c1ccc(-c2ccccn2)cc1)C(=O)N1CCCCC1.[B].[H-].[Na+].
What is the InChIKey of CID 157363977?
The InChIKey is MSRYQUXIPPUETB-XMHDSTGGSA-N. The full InChI is InChI=1S/C23H27N3O4.C22H25N3O4.C22H27N3O3.C22H25N3O3.C9H10FN.C5H9ClO2.B.Na.H/c1-30-21(27)13-12-20(23(29)26-15-5-2-6-16-26)25-22(28)18-10-8-17(9-11-18)19-7-3-4-14-24-19;26-20(27)12-11-19(22(29)25-14-4-1-5-15-25)24-21(28)17-9-7-16(8-10-17)18-6-2-3-13-23-18;2*26-16-6-8-20(22(28)25-14-4-1-5-15-25)24-21(27)18-11-9-17(10-12-18)19-7-2-3-13-23-19;10-7-3-1-6(2-4-7)8-5-9(8)11;1-4(2)3-8-5(6)7;;;/h3-4,7-11,14,20H,2,5-6,12-13,15-16H2,1H3,(H,25,28);2-3,6-10,13,19H,1,4-5,11-12,14-15H2,(H,24,28)(H,26,27);2-3,7,9-13,20,26H,1,4-6,8,14-16H2,(H,24,27);2-3,7,9-13,16,20H,1,4-6,8,14-15H2,(H,24,27);1-4,8-9H,5,11H2;4H,3H2,1-2H3;;;/q;;;;;;;+1;-1/t20-;19-;2*20-;8-,9+;;;;/m00000..../s1.
What are the key properties of CID 157363977?
CID 157363977 has a molecular weight of 1888.45 g/mol, XLogP of 11.40, 31 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157363977 is sourced from PubChem (CID 157363977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).