CID 158594074

C158H195BBr2F13LiN22NaO31S — CID 158594074

IUPAC—
SMILESC.C.CC#N.CC1=CCOCC1.CCOC.CO.COC(=O)C1CC(O)C1.COC(=O)C1CC(Oc2ncc(F)cc2C2CCOCC2)C1.COCn1c(C(=O)C2CC(Oc3ncc(F)cc3C3CCOCC3)C2)nc2ccccc21.COCn1cnc2ccccc21.CON(C)C(=O)C1CC(Oc2ncc(F)cc2C2CCOCC2)C1.Fc1cnc(F)c(Br)c1.Fc1cnc(F)c(C2=CCOCC2)c1.Fc1cnc(F)c(C2CCOCC2)c1.Nc1ccc(F)cn1.Nc1ncc(F)cc1Br.O=C(O)C1CC(Oc2ncc(F)cc2C2CCOCC2)C1.O=C(c1nc2ccccc2[nH]1)C1CC(Oc2ncc(F)cc2C2CCOCC2)C1.O=N[O-].[B]=NS.[Li+].[Na+].[OH-]
InChIInChI=1S/C24H26FN3O4.C22H22FN3O3.C17H23FN2O4.C16H20FNO4.C15H18FNO4.C10H11F2NO.C10H9F2NO.C9H10N2O.C6H10O3.C6H10O.C5H2BrF2N.C5H4BrFN2.C5H5FN2.C3H8O.C2H3N.CH4O.2CH4.BHNS.Li.HNO2.Na.H2O/c1-30-14-28-21-5-3-2-4-20(21)27-23(28)22(29)16-10-18(11-16)32-24-19(12-17(25)13-26-24)15-6-8-31-9-7-15;23-15-11-17(13-5-7-28-8-6-13)22(24-12-15)29-16-9-14(10-16)20(27)21-25-18-3-1-2-4-19(18)26-21;1-20(22-2)17(21)12-7-14(8-12)24-16-15(9-13(18)10-19-16)11-3-5-23-6-4-11;1-20-16(19)11-6-13(7-11)22-15-14(8-12(17)9-18-15)10-2-4-21-5-3-10;16-11-7-13(9-1-3-20-4-2-9)14(17-8-11)21-12-5-10(6-12)15(18)19;2*11-8-5-9(10(12)13-6-8)7-1-3-14-4-2-7;1-12-7-11-6-10-8-4-2-3-5-9(8)11;1-9-6(8)4-2-5(7)3-4;1-6-2-4-7-5-3-6;2*6-4-1-3(7)2-9-5(4)8;6-4-1-2-5(7)8-3-4;1-3-4-2;1-2-3;1-2;;;1-2-3;;2-1-3;;/h2-5,12-13,15-16,18H,6-11,14H2,1H3;1-4,11-14,16H,5-10H2,(H,25,26);9-12,14H,3-8H2,1-2H3;8-11,13H,2-7H2,1H3;7-10,12H,1-6H2,(H,18,19);5-7H,1-4H2;1,5-6H,2-4H2;2-6H,7H2,1H3;4-5,7H,2-3H2,1H3;2H,3-5H2,1H3;1-2H;1-2H,(H2,8,9);1-3H,(H2,7,8);3H2,1-2H3;1H3;2H,1H3;2*1H4;3H;;(H,2,3);;1H2/q;;;;;;;;;;;;;;;;;;;+1;;+1;/p-2
InChIKeyFHDMXOVIMVUPPO-UHFFFAOYSA-L
MW3378.01 g/mol
LogP23.39
Rot. Bonds31

About CID 158594074

CID 158594074 (PubChem CID 158594074) has the molecular formula C158H195BBr2F13LiN22NaO31S and a molecular weight of 3378.01 g/mol.

Molecular Properties

Compound NameCID 158594074
PubChem CID158594074
Molecular FormulaC158H195BBr2F13LiN22NaO31S
Molecular Weight3378.01 g/mol
Exact Mass3374.24
IUPAC Name—
SMILESC.C.CC#N.CC1=CCOCC1.CCOC.CO.COC(=O)C1CC(O)C1.COC(=O)C1CC(Oc2ncc(F)cc2C2CCOCC2)C1.COCn1c(C(=O)C2CC(Oc3ncc(F)cc3C3CCOCC3)C2)nc2ccccc21.COCn1cnc2ccccc21.CON(C)C(=O)C1CC(Oc2ncc(F)cc2C2CCOCC2)C1.Fc1cnc(F)c(Br)c1.Fc1cnc(F)c(C2=CCOCC2)c1.Fc1cnc(F)c(C2CCOCC2)c1.Nc1ccc(F)cn1.Nc1ncc(F)cc1Br.O=C(O)C1CC(Oc2ncc(F)cc2C2CCOCC2)C1.O=C(c1nc2ccccc2[nH]1)C1CC(Oc2ncc(F)cc2C2CCOCC2)C1.O=N[O-].[B]=NS.[Li+].[Na+].[OH-]
InChIInChI=1S/C24H26FN3O4.C22H22FN3O3.C17H23FN2O4.C16H20FNO4.C15H18FNO4.C10H11F2NO.C10H9F2NO.C9H10N2O.C6H10O3.C6H10O.C5H2BrF2N.C5H4BrFN2.C5H5FN2.C3H8O.C2H3N.CH4O.2CH4.BHNS.Li.HNO2.Na.H2O/c1-30-14-28-21-5-3-2-4-20(21)27-23(28)22(29)16-10-18(11-16)32-24-19(12-17(25)13-26-24)15-6-8-31-9-7-15;23-15-11-17(13-5-7-28-8-6-13)22(24-12-15)29-16-9-14(10-16)20(27)21-25-18-3-1-2-4-19(18)26-21;1-20(22-2)17(21)12-7-14(8-12)24-16-15(9-13(18)10-19-16)11-3-5-23-6-4-11;1-20-16(19)11-6-13(7-11)22-15-14(8-12(17)9-18-15)10-2-4-21-5-3-10;16-11-7-13(9-1-3-20-4-2-9)14(17-8-11)21-12-5-10(6-12)15(18)19;2*11-8-5-9(10(12)13-6-8)7-1-3-14-4-2-7;1-12-7-11-6-10-8-4-2-3-5-9(8)11;1-9-6(8)4-2-5(7)3-4;1-6-2-4-7-5-3-6;2*6-4-1-3(7)2-9-5(4)8;6-4-1-2-5(7)8-3-4;1-3-4-2;1-2-3;1-2;;;1-2-3;;2-1-3;;/h2-5,12-13,15-16,18H,6-11,14H2,1H3;1-4,11-14,16H,5-10H2,(H,25,26);9-12,14H,3-8H2,1-2H3;8-11,13H,2-7H2,1H3;7-10,12H,1-6H2,(H,18,19);5-7H,1-4H2;1,5-6H,2-4H2;2-6H,7H2,1H3;4-5,7H,2-3H2,1H3;2H,3-5H2,1H3;1-2H;1-2H,(H2,8,9);1-3H,(H2,7,8);3H2,1-2H3;1H3;2H,1H3;2*1H4;3H;;(H,2,3);;1H2/q;;;;;;;;;;;;;;;;;;;+1;;+1;/p-2
InChIKeyFHDMXOVIMVUPPO-UHFFFAOYSA-L
XLogP23.39
TPSA705.62 Ų
H-Bond Donors7
H-Bond Acceptors51
Rotatable Bonds31
Heavy Atoms230
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003378.01
LogP ≤ 523.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158594074?
The IUPAC name of CID 158594074 (CID 158594074) is not available.
What is the SMILES notation for CID 158594074?
The canonical SMILES for CID 158594074 is C.C.CC#N.CC1=CCOCC1.CCOC.CO.COC(=O)C1CC(O)C1.COC(=O)C1CC(Oc2ncc(F)cc2C2CCOCC2)C1.COCn1c(C(=O)C2CC(Oc3ncc(F)cc3C3CCOCC3)C2)nc2ccccc21.COCn1cnc2ccccc21.CON(C)C(=O)C1CC(Oc2ncc(F)cc2C2CCOCC2)C1.Fc1cnc(F)c(Br)c1.Fc1cnc(F)c(C2=CCOCC2)c1.Fc1cnc(F)c(C2CCOCC2)c1.Nc1ccc(F)cn1.Nc1ncc(F)cc1Br.O=C(O)C1CC(Oc2ncc(F)cc2C2CCOCC2)C1.O=C(c1nc2ccccc2[nH]1)C1CC(Oc2ncc(F)cc2C2CCOCC2)C1.O=N[O-].[B]=NS.[Li+].[Na+].[OH-].
What is the InChIKey of CID 158594074?
The InChIKey is FHDMXOVIMVUPPO-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H26FN3O4.C22H22FN3O3.C17H23FN2O4.C16H20FNO4.C15H18FNO4.C10H11F2NO.C10H9F2NO.C9H10N2O.C6H10O3.C6H10O.C5H2BrF2N.C5H4BrFN2.C5H5FN2.C3H8O.C2H3N.CH4O.2CH4.BHNS.Li.HNO2.Na.H2O/c1-30-14-28-21-5-3-2-4-20(21)27-23(28)22(29)16-10-18(11-16)32-24-19(12-17(25)13-26-24)15-6-8-31-9-7-15;23-15-11-17(13-5-7-28-8-6-13)22(24-12-15)29-16-9-14(10-16)20(27)21-25-18-3-1-2-4-19(18)26-21;1-20(22-2)17(21)12-7-14(8-12)24-16-15(9-13(18)10-19-16)11-3-5-23-6-4-11;1-20-16(19)11-6-13(7-11)22-15-14(8-12(17)9-18-15)10-2-4-21-5-3-10;16-11-7-13(9-1-3-20-4-2-9)14(17-8-11)21-12-5-10(6-12)15(18)19;2*11-8-5-9(10(12)13-6-8)7-1-3-14-4-2-7;1-12-7-11-6-10-8-4-2-3-5-9(8)11;1-9-6(8)4-2-5(7)3-4;1-6-2-4-7-5-3-6;2*6-4-1-3(7)2-9-5(4)8;6-4-1-2-5(7)8-3-4;1-3-4-2;1-2-3;1-2;;;1-2-3;;2-1-3;;/h2-5,12-13,15-16,18H,6-11,14H2,1H3;1-4,11-14,16H,5-10H2,(H,25,26);9-12,14H,3-8H2,1-2H3;8-11,13H,2-7H2,1H3;7-10,12H,1-6H2,(H,18,19);5-7H,1-4H2;1,5-6H,2-4H2;2-6H,7H2,1H3;4-5,7H,2-3H2,1H3;2H,3-5H2,1H3;1-2H;1-2H,(H2,8,9);1-3H,(H2,7,8);3H2,1-2H3;1H3;2H,1H3;2*1H4;3H;;(H,2,3);;1H2/q;;;;;;;;;;;;;;;;;;;+1;;+1;/p-2.
What are the key properties of CID 158594074?
CID 158594074 has a molecular weight of 3378.01 g/mol, XLogP of 23.39, 31 rotatable bonds, 7 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158594074 is sourced from PubChem (CID 158594074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).