CID 157081339

C131H121B2Br3ClF9N12NaO16S — CID 157081339

IUPAC—
SMILESC1CCOC1.COC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.COC(=O)c1[nH]c2cc(Br)ccc2c1Br.COC(=O)c1cc2ccc(Br)cc2[nH]1.C[C@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.Cl.NCCC[C@@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.O=C(O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.OB(O)c1ccc(F)cc1.[B]=NS.[Na+].[OH-]
InChIInChI=1S/C32H35F2N3O3.C26H26F2N4O.C22H15F2NO2.C21H13F2NO2.C10H7Br2NO2.C10H8BrNO2.C6H6BFO2.C4H8O.BHNS.ClH.Na.H2O/c1-20(6-5-17-35-31(39)40-32(2,3)4)19-36-30(38)29-28(22-9-14-25(34)15-10-22)26-16-11-23(18-27(26)37-29)21-7-12-24(33)13-8-21;27-19-8-3-16(4-9-19)18-7-12-22-23(14-18)32-25(24(22)17-5-10-20(28)11-6-17)26(33)31-15-21(30)2-1-13-29;1-27-22(26)21-20(14-4-9-17(24)10-5-14)18-11-6-15(12-19(18)25-21)13-2-7-16(23)8-3-13;22-15-6-1-12(2-7-15)14-5-10-17-18(11-14)24-20(21(25)26)19(17)13-3-8-16(23)9-4-13;1-15-10(14)9-8(12)6-3-2-5(11)4-7(6)13-9;1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9;8-6-3-1-5(2-4-6)7(9)10;1-2-4-5-3-1;1-2-3;;;/h7-16,18,20,37H,5-6,17,19H2,1-4H3,(H,35,39)(H,36,38);3-12,14,21,32H,1-2,13,15,29-30H2,(H,31,33);2-12,25H,1H3;1-11,24H,(H,25,26);2-4,13H,1H3;2-5,12H,1H3;1-4,9-10H;1-4H2;3H;1H;;1H2/q;;;;;;;;;;+1;/p-1/t20-;21-;;;;;;;;;;/m11........../s1
InChIKeyKFGXTJVVWHVCKA-ZVOGWVFHSA-M
MW2642.30 g/mol
LogP27.00
Rot. Bonds26

About CID 157081339

CID 157081339 (PubChem CID 157081339) has the molecular formula C131H121B2Br3ClF9N12NaO16S and a molecular weight of 2642.30 g/mol.

Molecular Properties

Compound NameCID 157081339
PubChem CID157081339
Molecular FormulaC131H121B2Br3ClF9N12NaO16S
Molecular Weight2642.30 g/mol
Exact Mass2637.59
IUPAC Name—
SMILESC1CCOC1.COC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.COC(=O)c1[nH]c2cc(Br)ccc2c1Br.COC(=O)c1cc2ccc(Br)cc2[nH]1.C[C@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.Cl.NCCC[C@@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.O=C(O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.OB(O)c1ccc(F)cc1.[B]=NS.[Na+].[OH-]
InChIInChI=1S/C32H35F2N3O3.C26H26F2N4O.C22H15F2NO2.C21H13F2NO2.C10H7Br2NO2.C10H8BrNO2.C6H6BFO2.C4H8O.BHNS.ClH.Na.H2O/c1-20(6-5-17-35-31(39)40-32(2,3)4)19-36-30(38)29-28(22-9-14-25(34)15-10-22)26-16-11-23(18-27(26)37-29)21-7-12-24(33)13-8-21;27-19-8-3-16(4-9-19)18-7-12-22-23(14-18)32-25(24(22)17-5-10-20(28)11-6-17)26(33)31-15-21(30)2-1-13-29;1-27-22(26)21-20(14-4-9-17(24)10-5-14)18-11-6-15(12-19(18)25-21)13-2-7-16(23)8-3-13;22-15-6-1-12(2-7-15)14-5-10-17-18(11-14)24-20(21(25)26)19(17)13-3-8-16(23)9-4-13;1-15-10(14)9-8(12)6-3-2-5(11)4-7(6)13-9;1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9;8-6-3-1-5(2-4-6)7(9)10;1-2-4-5-3-1;1-2-3;;;/h7-16,18,20,37H,5-6,17,19H2,1-4H3,(H,35,39)(H,36,38);3-12,14,21,32H,1-2,13,15,29-30H2,(H,31,33);2-12,25H,1H3;1-11,24H,(H,25,26);2-4,13H,1H3;2-5,12H,1H3;1-4,9-10H;1-4H2;3H;1H;;1H2/q;;;;;;;;;;+1;/p-1/t20-;21-;;;;;;;;;;/m11........../s1
InChIKeyKFGXTJVVWHVCKA-ZVOGWVFHSA-M
XLogP27.00
TPSA451.56 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002642.30
LogP ≤ 527.00
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157081339?
The IUPAC name of CID 157081339 (CID 157081339) is not available.
What is the SMILES notation for CID 157081339?
The canonical SMILES for CID 157081339 is C1CCOC1.COC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.COC(=O)c1[nH]c2cc(Br)ccc2c1Br.COC(=O)c1cc2ccc(Br)cc2[nH]1.C[C@H](CCCNC(=O)OC(C)(C)C)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.Cl.NCCC[C@@H](N)CNC(=O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.O=C(O)c1[nH]c2cc(-c3ccc(F)cc3)ccc2c1-c1ccc(F)cc1.OB(O)c1ccc(F)cc1.[B]=NS.[Na+].[OH-].
What is the InChIKey of CID 157081339?
The InChIKey is KFGXTJVVWHVCKA-ZVOGWVFHSA-M. The full InChI is InChI=1S/C32H35F2N3O3.C26H26F2N4O.C22H15F2NO2.C21H13F2NO2.C10H7Br2NO2.C10H8BrNO2.C6H6BFO2.C4H8O.BHNS.ClH.Na.H2O/c1-20(6-5-17-35-31(39)40-32(2,3)4)19-36-30(38)29-28(22-9-14-25(34)15-10-22)26-16-11-23(18-27(26)37-29)21-7-12-24(33)13-8-21;27-19-8-3-16(4-9-19)18-7-12-22-23(14-18)32-25(24(22)17-5-10-20(28)11-6-17)26(33)31-15-21(30)2-1-13-29;1-27-22(26)21-20(14-4-9-17(24)10-5-14)18-11-6-15(12-19(18)25-21)13-2-7-16(23)8-3-13;22-15-6-1-12(2-7-15)14-5-10-17-18(11-14)24-20(21(25)26)19(17)13-3-8-16(23)9-4-13;1-15-10(14)9-8(12)6-3-2-5(11)4-7(6)13-9;1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9;8-6-3-1-5(2-4-6)7(9)10;1-2-4-5-3-1;1-2-3;;;/h7-16,18,20,37H,5-6,17,19H2,1-4H3,(H,35,39)(H,36,38);3-12,14,21,32H,1-2,13,15,29-30H2,(H,31,33);2-12,25H,1H3;1-11,24H,(H,25,26);2-4,13H,1H3;2-5,12H,1H3;1-4,9-10H;1-4H2;3H;1H;;1H2/q;;;;;;;;;;+1;/p-1/t20-;21-;;;;;;;;;;/m11........../s1.
What are the key properties of CID 157081339?
CID 157081339 has a molecular weight of 2642.30 g/mol, XLogP of 27.00, 26 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157081339 is sourced from PubChem (CID 157081339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).