CID 157397111

C108H108BBr5ClF5N12NaO14S — CID 157397111

IUPAC—
SMILESC.C1CCOC1.CCCC[C@@H](CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1Br)NC(=O)OC(C)(C)C.COC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1Br.COC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.COC(=O)c1cc2cc(Br)ccc2[nH]1.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1Br.O=C(O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1Br.[B]=NS.[Na+].[OH-]
InChIInChI=1S/C26H31BrFN3O3.C20H22BrFN4O.C16H11BrFNO2.C16H12FNO2.C15H9BrFNO2.C10H8BrNO2.C4H8O.CH4.BHNS.ClH.Na.H2O/c1-5-6-7-19(30-25(33)34-26(2,3)4)15-29-24(32)23-22(27)20-14-17(10-13-21(20)31-23)16-8-11-18(28)12-9-16;21-18-16-10-13(12-3-6-14(22)7-4-12)5-8-17(16)26-19(18)20(27)25-11-15(24)2-1-9-23;1-21-16(20)15-14(17)12-8-10(4-7-13(12)19-15)9-2-5-11(18)6-3-9;1-20-16(19)15-9-12-8-11(4-7-14(12)18-15)10-2-5-13(17)6-3-10;16-13-11-7-9(8-1-4-10(17)5-2-8)3-6-12(11)18-14(13)15(19)20;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;;;/h8-14,19,31H,5-7,15H2,1-4H3,(H,29,32)(H,30,33);3-8,10,15,26H,1-2,9,11,23-24H2,(H,25,27);2-8,19H,1H3;2-9,18H,1H3;1-7,18H,(H,19,20);2-5,12H,1H3;1-4H2;1H4;3H;1H;;1H2/q;;;;;;;;;;+1;/p-1/t19-;15-;;;;;;;;;;/m00........../s1
InChIKeyFVPZXZBZTFTWQY-FUFBQQIQSA-M
MW2393.95 g/mol
LogP24.38
Rot. Bonds22

About CID 157397111

CID 157397111 (PubChem CID 157397111) has the molecular formula C108H108BBr5ClF5N12NaO14S and a molecular weight of 2393.95 g/mol.

Molecular Properties

Compound NameCID 157397111
PubChem CID157397111
Molecular FormulaC108H108BBr5ClF5N12NaO14S
Molecular Weight2393.95 g/mol
Exact Mass2387.33
IUPAC Name—
SMILESC.C1CCOC1.CCCC[C@@H](CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1Br)NC(=O)OC(C)(C)C.COC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1Br.COC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.COC(=O)c1cc2cc(Br)ccc2[nH]1.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1Br.O=C(O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1Br.[B]=NS.[Na+].[OH-]
InChIInChI=1S/C26H31BrFN3O3.C20H22BrFN4O.C16H11BrFNO2.C16H12FNO2.C15H9BrFNO2.C10H8BrNO2.C4H8O.CH4.BHNS.ClH.Na.H2O/c1-5-6-7-19(30-25(33)34-26(2,3)4)15-29-24(32)23-22(27)20-14-17(10-13-21(20)31-23)16-8-11-18(28)12-9-16;21-18-16-10-13(12-3-6-14(22)7-4-12)5-8-17(16)26-19(18)20(27)25-11-15(24)2-1-9-23;1-21-16(20)15-14(17)12-8-10(4-7-13(12)19-15)9-2-5-11(18)6-3-9;1-20-16(19)15-9-12-8-11(4-7-14(12)18-15)10-2-5-13(17)6-3-10;16-13-11-7-9(8-1-4-10(17)5-2-8)3-6-12(11)18-14(13)15(19)20;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;;;/h8-14,19,31H,5-7,15H2,1-4H3,(H,29,32)(H,30,33);3-8,10,15,26H,1-2,9,11,23-24H2,(H,25,27);2-8,19H,1H3;2-9,18H,1H3;1-7,18H,(H,19,20);2-5,12H,1H3;1-4H2;1H4;3H;1H;;1H2/q;;;;;;;;;;+1;/p-1/t19-;15-;;;;;;;;;;/m00........../s1
InChIKeyFVPZXZBZTFTWQY-FUFBQQIQSA-M
XLogP24.38
TPSA411.10 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002393.95
LogP ≤ 524.38
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

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 157397111?
The IUPAC name of CID 157397111 (CID 157397111) is not available.
What is the SMILES notation for CID 157397111?
The canonical SMILES for CID 157397111 is C.C1CCOC1.CCCC[C@@H](CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1Br)NC(=O)OC(C)(C)C.COC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1Br.COC(=O)c1cc2cc(-c3ccc(F)cc3)ccc2[nH]1.COC(=O)c1cc2cc(Br)ccc2[nH]1.Cl.NCCC[C@H](N)CNC(=O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1Br.O=C(O)c1[nH]c2ccc(-c3ccc(F)cc3)cc2c1Br.[B]=NS.[Na+].[OH-].
What is the InChIKey of CID 157397111?
The InChIKey is FVPZXZBZTFTWQY-FUFBQQIQSA-M. The full InChI is InChI=1S/C26H31BrFN3O3.C20H22BrFN4O.C16H11BrFNO2.C16H12FNO2.C15H9BrFNO2.C10H8BrNO2.C4H8O.CH4.BHNS.ClH.Na.H2O/c1-5-6-7-19(30-25(33)34-26(2,3)4)15-29-24(32)23-22(27)20-14-17(10-13-21(20)31-23)16-8-11-18(28)12-9-16;21-18-16-10-13(12-3-6-14(22)7-4-12)5-8-17(16)26-19(18)20(27)25-11-15(24)2-1-9-23;1-21-16(20)15-14(17)12-8-10(4-7-13(12)19-15)9-2-5-11(18)6-3-9;1-20-16(19)15-9-12-8-11(4-7-14(12)18-15)10-2-5-13(17)6-3-10;16-13-11-7-9(8-1-4-10(17)5-2-8)3-6-12(11)18-14(13)15(19)20;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;;;/h8-14,19,31H,5-7,15H2,1-4H3,(H,29,32)(H,30,33);3-8,10,15,26H,1-2,9,11,23-24H2,(H,25,27);2-8,19H,1H3;2-9,18H,1H3;1-7,18H,(H,19,20);2-5,12H,1H3;1-4H2;1H4;3H;1H;;1H2/q;;;;;;;;;;+1;/p-1/t19-;15-;;;;;;;;;;/m00........../s1.
What are the key properties of CID 157397111?
CID 157397111 has a molecular weight of 2393.95 g/mol, XLogP of 24.38, 22 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157397111 is sourced from PubChem (CID 157397111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).