CID 159076546

C156H161BBr3ClF10N16NaO15S — CID 159076546

IUPAC—
SMILESC.C.C.C.C.C1CCOC1.CCCC[C@@H](CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1)NC(=O)OC(C)(C)C.COC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1.COC(=O)c1[nH]c2ccc(Br)cc2c1Br.COC(=O)c1cc2cc(Br)ccc2[nH]1.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1.O=C(O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1.[B]=NS.[Na+].[OH-]
InChIInChI=1S/C32H35F2N3O3.2C26H26F2N4O.C22H15F2NO2.C21H13F2NO2.C10H7Br2NO2.C10H8BrNO2.C4H8O.5CH4.BHNS.ClH.Na.H2O/c1-5-6-7-25(36-31(39)40-32(2,3)4)19-35-30(38)29-28(21-10-15-24(34)16-11-21)26-18-22(12-17-27(26)37-29)20-8-13-23(33)14-9-20;2*27-19-8-3-16(4-9-19)18-7-12-23-22(14-18)24(17-5-10-20(28)11-6-17)25(32-23)26(33)31-15-21(30)2-1-13-29;1-27-22(26)21-20(14-4-9-17(24)10-5-14)18-12-15(6-11-19(18)25-21)13-2-7-16(23)8-3-13;22-15-6-1-12(2-7-15)14-5-10-18-17(11-14)19(20(24-18)21(25)26)13-3-8-16(23)9-4-13;1-15-10(14)9-8(12)6-4-5(11)2-3-7(6)13-9;1-14-10(13)9-5-6-4-7(11)2-3-8(6)12-9;1-2-4-5-3-1;;;;;;1-2-3;;;/h8-18,25,37H,5-7,19H2,1-4H3,(H,35,38)(H,36,39);2*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;1-4H2;5*1H4;3H;1H;;1H2/q;;;;;;;;;;;;;;;+1;/p-1/t25-;2*21-;;;;;;;;;;;;;;/m000............../s1
InChIKeyZGAQZUBXNDGIFD-ILKDFMKXSA-M
MW3031.11 g/mol
LogP35.40
Rot. Bonds33

About CID 159076546

CID 159076546 (PubChem CID 159076546) has the molecular formula C156H161BBr3ClF10N16NaO15S and a molecular weight of 3031.11 g/mol.

Molecular Properties

Compound NameCID 159076546
PubChem CID159076546
Molecular FormulaC156H161BBr3ClF10N16NaO15S
Molecular Weight3031.11 g/mol
Exact Mass3025.91
IUPAC Name—
SMILESC.C.C.C.C.C1CCOC1.CCCC[C@@H](CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1)NC(=O)OC(C)(C)C.COC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1.COC(=O)c1[nH]c2ccc(Br)cc2c1Br.COC(=O)c1cc2cc(Br)ccc2[nH]1.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1.O=C(O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1.[B]=NS.[Na+].[OH-]
InChIInChI=1S/C32H35F2N3O3.2C26H26F2N4O.C22H15F2NO2.C21H13F2NO2.C10H7Br2NO2.C10H8BrNO2.C4H8O.5CH4.BHNS.ClH.Na.H2O/c1-5-6-7-25(36-31(39)40-32(2,3)4)19-35-30(38)29-28(21-10-15-24(34)16-11-21)26-18-22(12-17-27(26)37-29)20-8-13-23(33)14-9-20;2*27-19-8-3-16(4-9-19)18-7-12-23-22(14-18)24(17-5-10-20(28)11-6-17)25(32-23)26(33)31-15-21(30)2-1-13-29;1-27-22(26)21-20(14-4-9-17(24)10-5-14)18-12-15(6-11-19(18)25-21)13-2-7-16(23)8-3-13;22-15-6-1-12(2-7-15)14-5-10-18-17(11-14)19(20(24-18)21(25)26)13-3-8-16(23)9-4-13;1-15-10(14)9-8(12)6-4-5(11)2-3-7(6)13-9;1-14-10(13)9-5-6-4-7(11)2-3-8(6)12-9;1-2-4-5-3-1;;;;;;1-2-3;;;/h8-18,25,37H,5-7,19H2,1-4H3,(H,35,38)(H,36,39);2*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;1-4H2;5*1H4;3H;1H;;1H2/q;;;;;;;;;;;;;;;+1;/p-1/t25-;2*21-;;;;;;;;;;;;;;/m000............../s1
InChIKeyZGAQZUBXNDGIFD-ILKDFMKXSA-M
XLogP35.40
TPSA508.03 Ų
H-Bond Donors17
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003031.11
LogP ≤ 535.40
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 159076546?
The IUPAC name of CID 159076546 (CID 159076546) is not available.
What is the SMILES notation for CID 159076546?
The canonical SMILES for CID 159076546 is C.C.C.C.C.C1CCOC1.CCCC[C@@H](CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1)NC(=O)OC(C)(C)C.COC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1.COC(=O)c1[nH]c2ccc(Br)cc2c1Br.COC(=O)c1cc2cc(Br)ccc2[nH]1.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1.O=C(O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1-c1ccc(F)cc1.[B]=NS.[Na+].[OH-].
What is the InChIKey of CID 159076546?
The InChIKey is ZGAQZUBXNDGIFD-ILKDFMKXSA-M. The full InChI is InChI=1S/C32H35F2N3O3.2C26H26F2N4O.C22H15F2NO2.C21H13F2NO2.C10H7Br2NO2.C10H8BrNO2.C4H8O.5CH4.BHNS.ClH.Na.H2O/c1-5-6-7-25(36-31(39)40-32(2,3)4)19-35-30(38)29-28(21-10-15-24(34)16-11-21)26-18-22(12-17-27(26)37-29)20-8-13-23(33)14-9-20;2*27-19-8-3-16(4-9-19)18-7-12-23-22(14-18)24(17-5-10-20(28)11-6-17)25(32-23)26(33)31-15-21(30)2-1-13-29;1-27-22(26)21-20(14-4-9-17(24)10-5-14)18-12-15(6-11-19(18)25-21)13-2-7-16(23)8-3-13;22-15-6-1-12(2-7-15)14-5-10-18-17(11-14)19(20(24-18)21(25)26)13-3-8-16(23)9-4-13;1-15-10(14)9-8(12)6-4-5(11)2-3-7(6)13-9;1-14-10(13)9-5-6-4-7(11)2-3-8(6)12-9;1-2-4-5-3-1;;;;;;1-2-3;;;/h8-18,25,37H,5-7,19H2,1-4H3,(H,35,38)(H,36,39);2*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;1-4H2;5*1H4;3H;1H;;1H2/q;;;;;;;;;;;;;;;+1;/p-1/t25-;2*21-;;;;;;;;;;;;;;/m000............../s1.
What are the key properties of CID 159076546?
CID 159076546 has a molecular weight of 3031.11 g/mol, XLogP of 35.40, 33 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159076546 is sourced from PubChem (CID 159076546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).