CID 158178926

C142H225BIN8O28S9 — CID 158178926

IUPAC—

SMILESC.C.C=CCCCCCCCCC(=O)OC.C=C[C@@H]1CS[C@H](c2ccccc2)N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1[C@@H](c2ccccc2)SC[C@H]1C(=O)I.CC(C)(C)OC(=O)N1[C@H](CO)CS[C@@H]1c1ccccc1.CC(C)(C)OC(=O)N[C@H](/C=C/CCCCCCCCC(=O)O)CS.COC(=O)CCCCCCCC/C=C/[C@@H]1CS[C@H](c2ccccc2)N1C(=O)OC(C)(C)C.COC(=O)CCCCCCCC/C=C/[C@H](CSC(C)=O)NC(C)=O.CSC.N[C@@H](CS)C(=O)O.[B]

InChIInChI=1S/C26H39NO4S.C18H33NO4S.C18H31NO4S.C16H21NO2S.C15H18INO3S.C15H19NO4S.C15H21NO3S.C12H22O2.C3H7NO2S.C2H6S.2CH4.B/c1-26(2,3)31-25(29)27-22(20-32-24(27)21-16-12-11-13-17-21)18-14-9-7-5-6-8-10-15-19-23(28)30-4;1-18(2,3)23-17(22)19-15(14-24)12-10-8-6-4-5-7-9-11-13-16(20)21;1-15(20)19-17(14-24-16(2)21)12-10-8-6-4-5-7-9-11-13-18(22)23-3;1-5-13-11-20-14(12-9-7-6-8-10-12)17(13)15(18)19-16(2,3)4;1-15(2,3)20-14(19)17-11(12(16)18)9-21-13(17)10-7-5-4-6-8-10;1-15(2,3)20-14(19)16-11(13(17)18)9-21-12(16)10-7-5-4-6-8-10;1-15(2,3)19-14(18)16-12(9-17)10-20-13(16)11-7-5-4-6-8-11;1-3-4-5-6-7-8-9-10-11-12(13)14-2;4-2(1-7)3(5)6;1-3-2;;;/h11-14,16-18,22,24H,5-10,15,19-20H2,1-4H3;10,12,15,24H,4-9,11,13-14H2,1-3H3,(H,19,22)(H,20,21);10,12,17H,4-9,11,13-14H2,1-3H3,(H,19,20);5-10,13-14H,1,11H2,2-4H3;4-8,11,13H,9H2,1-3H3;4-8,11-12H,9H2,1-3H3,(H,17,18);4-8,12-13,17H,9-10H2,1-3H3;3H,1,4-11H2,2H3;2,7H,1,4H2,(H,5,6);1-2H3;2*1H4;/b18-14+;2*12-10+;;;;;;;;;;/t22-,24-;15-;17-;13-,14-;11-,13+;11-,12?;12-,13-;;2-;;;;/m1111001.0..../s1

InChIKeyYICRDXMJTQZZMC-PGPZMWBKSA-N

MW2918.71 g/mol

LogP34.12

Rot. Bonds55

About CID 158178926

CID 158178926 (PubChem CID 158178926) has the molecular formula C142H225BIN8O28S9 and a molecular weight of 2918.71 g/mol.

Molecular Properties

Compound Name	CID 158178926
PubChem CID	158178926
Molecular Formula	C142H225BIN8O28S9
Molecular Weight	2918.71 g/mol
Exact Mass	2916.31
IUPAC Name	—
SMILES	C.C.C=CCCCCCCCCC(=O)OC.C=C[C@@H]1CS[C@H](c2ccccc2)N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1[C@@H](c2ccccc2)SC[C@H]1C(=O)I.CC(C)(C)OC(=O)N1[C@H](CO)CS[C@@H]1c1ccccc1.CC(C)(C)OC(=O)N[C@H](/C=C/CCCCCCCCC(=O)O)CS.COC(=O)CCCCCCCC/C=C/[C@@H]1CS[C@H](c2ccccc2)N1C(=O)OC(C)(C)C.COC(=O)CCCCCCCC/C=C/[C@H](CSC(C)=O)NC(C)=O.CSC.N[C@@H](CS)C(=O)O.[B]
InChI	InChI=1S/C26H39NO4S.C18H33NO4S.C18H31NO4S.C16H21NO2S.C15H18INO3S.C15H19NO4S.C15H21NO3S.C12H22O2.C3H7NO2S.C2H6S.2CH4.B/c1-26(2,3)31-25(29)27-22(20-32-24(27)21-16-12-11-13-17-21)18-14-9-7-5-6-8-10-15-19-23(28)30-4;1-18(2,3)23-17(22)19-15(14-24)12-10-8-6-4-5-7-9-11-13-16(20)21;1-15(20)19-17(14-24-16(2)21)12-10-8-6-4-5-7-9-11-13-18(22)23-3;1-5-13-11-20-14(12-9-7-6-8-10-12)17(13)15(18)19-16(2,3)4;1-15(2,3)20-14(19)17-11(12(16)18)9-21-13(17)10-7-5-4-6-8-10;1-15(2,3)20-14(19)16-11(13(17)18)9-21-12(16)10-7-5-4-6-8-10;1-15(2,3)19-14(18)16-12(9-17)10-20-13(16)11-7-5-4-6-8-11;1-3-4-5-6-7-8-9-10-11-12(13)14-2;4-2(1-7)3(5)6;1-3-2;;;/h11-14,16-18,22,24H,5-10,15,19-20H2,1-4H3;10,12,15,24H,4-9,11,13-14H2,1-3H3,(H,19,22)(H,20,21);10,12,17H,4-9,11,13-14H2,1-3H3,(H,19,20);5-10,13-14H,1,11H2,2-4H3;4-8,11,13H,9H2,1-3H3;4-8,11-12H,9H2,1-3H3,(H,17,18);4-8,12-13,17H,9-10H2,1-3H3;3H,1,4-11H2,2H3;2,7H,1,4H2,(H,5,6);1-2H3;21H4;/b18-14+;212-10+;;;;;;;;;;/t22-,24-;15-;17-;13-,14-;11-,13+;11-,12?;12-,13-;;2-;;;;/m1111001.0..../s1
InChIKey	YICRDXMJTQZZMC-PGPZMWBKSA-N
XLogP	34.12
TPSA	486.32 Å²
H-Bond Donors	9
H-Bond Acceptors	35
Rotatable Bonds	55
Heavy Atoms	189
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2918.71
LogP ≤ 5	34.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 158178926?

The IUPAC name of CID 158178926 (CID 158178926) is not available.

What is the SMILES notation for CID 158178926?

The canonical SMILES for CID 158178926 is C.C.C=CCCCCCCCCC(=O)OC.C=C[C@@H]1CS[C@H](c2ccccc2)N1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)N1C(c2ccccc2)SC[C@H]1C(=O)O.CC(C)(C)OC(=O)N1[C@@H](c2ccccc2)SC[C@H]1C(=O)I.CC(C)(C)OC(=O)N1[C@H](CO)CS[C@@H]1c1ccccc1.CC(C)(C)OC(=O)N[C@H](/C=C/CCCCCCCCC(=O)O)CS.COC(=O)CCCCCCCC/C=C/[C@@H]1CS[C@H](c2ccccc2)N1C(=O)OC(C)(C)C.COC(=O)CCCCCCCC/C=C/[C@H](CSC(C)=O)NC(C)=O.CSC.N[C@@H](CS)C(=O)O.[B].

What is the InChIKey of CID 158178926?

The InChIKey is YICRDXMJTQZZMC-PGPZMWBKSA-N. The full InChI is InChI=1S/C26H39NO4S.C18H33NO4S.C18H31NO4S.C16H21NO2S.C15H18INO3S.C15H19NO4S.C15H21NO3S.C12H22O2.C3H7NO2S.C2H6S.2CH4.B/c1-26(2,3)31-25(29)27-22(20-32-24(27)21-16-12-11-13-17-21)18-14-9-7-5-6-8-10-15-19-23(28)30-4;1-18(2,3)23-17(22)19-15(14-24)12-10-8-6-4-5-7-9-11-13-16(20)21;1-15(20)19-17(14-24-16(2)21)12-10-8-6-4-5-7-9-11-13-18(22)23-3;1-5-13-11-20-14(12-9-7-6-8-10-12)17(13)15(18)19-16(2,3)4;1-15(2,3)20-14(19)17-11(12(16)18)9-21-13(17)10-7-5-4-6-8-10;1-15(2,3)20-14(19)16-11(13(17)18)9-21-12(16)10-7-5-4-6-8-10;1-15(2,3)19-14(18)16-12(9-17)10-20-13(16)11-7-5-4-6-8-11;1-3-4-5-6-7-8-9-10-11-12(13)14-2;4-2(1-7)3(5)6;1-3-2;;;/h11-14,16-18,22,24H,5-10,15,19-20H2,1-4H3;10,12,15,24H,4-9,11,13-14H2,1-3H3,(H,19,22)(H,20,21);10,12,17H,4-9,11,13-14H2,1-3H3,(H,19,20);5-10,13-14H,1,11H2,2-4H3;4-8,11,13H,9H2,1-3H3;4-8,11-12H,9H2,1-3H3,(H,17,18);4-8,12-13,17H,9-10H2,1-3H3;3H,1,4-11H2,2H3;2,7H,1,4H2,(H,5,6);1-2H3;2*1H4;/b18-14+;2*12-10+;;;;;;;;;;/t22-,24-;15-;17-;13-,14-;11-,13+;11-,12?;12-,13-;;2-;;;;/m1111001.0..../s1.

What are the key properties of CID 158178926?

CID 158178926 has a molecular weight of 2918.71 g/mol, XLogP of 34.12, 55 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158178926 is sourced from PubChem (CID 158178926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).