CID 160658199

C117H152BBrF9N12O27S4 — CID 160658199

IUPAC—

SMILESC.CCOc1cc(=O)c2cccc(SC)c2[nH]1.CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2cccc(SC)c2n1.CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)OC)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2cccc(SC)c2n1.COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](OS(=O)(=O)c3ccc(Br)cc3)C[C@H]1C(=O)N2.F.FF.FF.FF.FF.[B]

InChIInChI=1S/C37H48N4O8S.C36H46N4O8S.C31H40BrN3O9S.C12H13NO2S.CH4.B.4F2.FH/c1-4-47-31-20-29(26-16-12-18-30(50-3)32(26)39-31)48-25-19-28-33(42)40-37(35(44)46-2)21-23(37)13-8-6-5-7-9-17-27(34(43)41(28)22-25)38-36(45)49-24-14-10-11-15-24;1-3-46-30-19-28(25-15-11-17-29(49-2)31(25)38-30)47-24-18-27-32(41)39-36(34(43)44)20-22(36)12-7-5-4-6-8-16-26(33(42)40(27)21-24)37-35(45)48-23-13-9-10-14-23;1-42-29(38)31-18-20(31)9-5-3-2-4-6-12-25(33-30(39)43-22-10-7-8-11-22)28(37)35-19-23(17-26(35)27(36)34-31)44-45(40,41)24-15-13-21(32)14-16-24;1-3-15-11-7-9(14)8-5-4-6-10(16-2)12(8)13-11;;;4*1-2;/h8,12-13,16,18,20,23-25,27-28H,4-7,9-11,14-15,17,19,21-22H2,1-3H3,(H,38,45)(H,40,42);7,11-12,15,17,19,22-24,26-27H,3-6,8-10,13-14,16,18,20-21H2,1-2H3,(H,37,45)(H,39,41)(H,43,44);5,9,13-16,20,22-23,25-26H,2-4,6-8,10-12,17-19H2,1H3,(H,33,39)(H,34,36);4-7H,3H2,1-2H3,(H,13,14);1H4;;;;;;1H/b13-8-;12-7-;9-5-;;;;;;;;/t23-,25-,27+,28+,37-;22-,24-,26+,27+,36-;20-,23+,25+,26+,31-;;;;;;;;/m111......../s1

InChIKeyAVWDBVXBQWQYOX-KKLXMPNCSA-N

MW2548.53 g/mol

LogP20.68

Rot. Bonds25

About CID 160658199

CID 160658199 (PubChem CID 160658199) has the molecular formula C117H152BBrF9N12O27S4 and a molecular weight of 2548.53 g/mol.

Molecular Properties

Compound Name	CID 160658199
PubChem CID	160658199
Molecular Formula	C117H152BBrF9N12O27S4
Molecular Weight	2548.53 g/mol
Exact Mass	2545.89
IUPAC Name	—
SMILES	C.CCOc1cc(=O)c2cccc(SC)c2[nH]1.CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2cccc(SC)c2n1.CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)OC)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2cccc(SC)c2n1.COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](OS(=O)(=O)c3ccc(Br)cc3)C[C@H]1C(=O)N2.F.FF.FF.FF.FF.[B]
InChI	InChI=1S/C37H48N4O8S.C36H46N4O8S.C31H40BrN3O9S.C12H13NO2S.CH4.B.4F2.FH/c1-4-47-31-20-29(26-16-12-18-30(50-3)32(26)39-31)48-25-19-28-33(42)40-37(35(44)46-2)21-23(37)13-8-6-5-7-9-17-27(34(43)41(28)22-25)38-36(45)49-24-14-10-11-15-24;1-3-46-30-19-28(25-15-11-17-29(49-2)31(25)38-30)47-24-18-27-32(41)39-36(34(43)44)20-22(36)12-7-5-4-6-8-16-26(33(42)40(27)21-24)37-35(45)48-23-13-9-10-14-23;1-42-29(38)31-18-20(31)9-5-3-2-4-6-12-25(33-30(39)43-22-10-7-8-11-22)28(37)35-19-23(17-26(35)27(36)34-31)44-45(40,41)24-15-13-21(32)14-16-24;1-3-15-11-7-9(14)8-5-4-6-10(16-2)12(8)13-11;;;4*1-2;/h8,12-13,16,18,20,23-25,27-28H,4-7,9-11,14-15,17,19,21-22H2,1-3H3,(H,38,45)(H,40,42);7,11-12,15,17,19,22-24,26-27H,3-6,8-10,13-14,16,18,20-21H2,1-2H3,(H,37,45)(H,39,41)(H,43,44);5,9,13-16,20,22-23,25-26H,2-4,6-8,10-12,17-19H2,1H3,(H,33,39)(H,34,36);4-7H,3H2,1-2H3,(H,13,14);1H4;;;;;;1H/b13-8-;12-7-;9-5-;;;;;;;;/t23-,25-,27+,28+,37-;22-,24-,26+,27+,36-;20-,23+,25+,26+,31-;;;;;;;;/m111......../s1
InChIKey	AVWDBVXBQWQYOX-KKLXMPNCSA-N
XLogP	20.68
TPSA	501.28 Å²
H-Bond Donors	8
H-Bond Acceptors	31
Rotatable Bonds	25
Heavy Atoms	171
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2548.53
LogP ≤ 5	20.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160658199?

The IUPAC name of CID 160658199 (CID 160658199) is not available.

What is the SMILES notation for CID 160658199?

The canonical SMILES for CID 160658199 is C.CCOc1cc(=O)c2cccc(SC)c2[nH]1.CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)O)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2cccc(SC)c2n1.CCOc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)OC)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2cccc(SC)c2n1.COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](OS(=O)(=O)c3ccc(Br)cc3)C[C@H]1C(=O)N2.F.FF.FF.FF.FF.[B].

What is the InChIKey of CID 160658199?

The InChIKey is AVWDBVXBQWQYOX-KKLXMPNCSA-N. The full InChI is InChI=1S/C37H48N4O8S.C36H46N4O8S.C31H40BrN3O9S.C12H13NO2S.CH4.B.4F2.FH/c1-4-47-31-20-29(26-16-12-18-30(50-3)32(26)39-31)48-25-19-28-33(42)40-37(35(44)46-2)21-23(37)13-8-6-5-7-9-17-27(34(43)41(28)22-25)38-36(45)49-24-14-10-11-15-24;1-3-46-30-19-28(25-15-11-17-29(49-2)31(25)38-30)47-24-18-27-32(41)39-36(34(43)44)20-22(36)12-7-5-4-6-8-16-26(33(42)40(27)21-24)37-35(45)48-23-13-9-10-14-23;1-42-29(38)31-18-20(31)9-5-3-2-4-6-12-25(33-30(39)43-22-10-7-8-11-22)28(37)35-19-23(17-26(35)27(36)34-31)44-45(40,41)24-15-13-21(32)14-16-24;1-3-15-11-7-9(14)8-5-4-6-10(16-2)12(8)13-11;;;4*1-2;/h8,12-13,16,18,20,23-25,27-28H,4-7,9-11,14-15,17,19,21-22H2,1-3H3,(H,38,45)(H,40,42);7,11-12,15,17,19,22-24,26-27H,3-6,8-10,13-14,16,18,20-21H2,1-2H3,(H,37,45)(H,39,41)(H,43,44);5,9,13-16,20,22-23,25-26H,2-4,6-8,10-12,17-19H2,1H3,(H,33,39)(H,34,36);4-7H,3H2,1-2H3,(H,13,14);1H4;;;;;;1H/b13-8-;12-7-;9-5-;;;;;;;;/t23-,25-,27+,28+,37-;22-,24-,26+,27+,36-;20-,23+,25+,26+,31-;;;;;;;;/m111......../s1.

What are the key properties of CID 160658199?

CID 160658199 has a molecular weight of 2548.53 g/mol, XLogP of 20.68, 25 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160658199 is sourced from PubChem (CID 160658199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).