CID 158385600

C119H138BBrF5N17NaO27 — CID 158385600

IUPAC—
SMILESC1CCOC1.CC(C)(C)OC(=O)N1Cc2cnc(Br)cc2C1.CC(C)(C)OC(=O)N1Cc2cnc(CO)cc2C1.CCO.CCOC(=O)c1cc2c(cn1)CN(C(=O)OC(C)(C)C)C2.CO.COCc1cc2c(cn1)CN(C(=O)C(F)(F)F)C2.COCc1cc2c(cn1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2.COCc1cc2c(cn1)CN(C(=O)OC(C)(C)C)C2.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].[B].[H-].[Na+]
InChIInChI=1S/C25H16FN3O6.C22H19FN4O4.C15H20N2O4.C14H20N2O3.C13H18N2O3.C12H15BrN2O2.C11H11F3N2O2.C4H8O.C2H6O.CH4O.B.Na.H/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;1-31-13-18-8-15-11-26(12-16(15)10-24-18)22(28)9-20-21(27(29)30)7-6-19(25-20)14-2-4-17(23)5-3-14;1-5-20-13(18)12-6-10-8-17(9-11(10)7-16-12)14(19)21-15(2,3)4;1-14(2,3)19-13(17)16-7-10-5-12(9-18-4)15-6-11(10)8-16;1-13(2,3)18-12(17)15-6-9-4-11(8-16)14-5-10(9)7-15;1-12(2,3)17-11(16)15-6-8-4-10(13)14-5-9(8)7-15;1-18-6-9-2-7-4-16(5-8(7)3-15-9)10(17)11(12,13)14;1-2-4-5-3-1;1-2-3;1-2;;;/h1-16H;2-8,10H,9,11-13H2,1H3;6-7H,5,8-9H2,1-4H3;5-6H,7-9H2,1-4H3;4-5,16H,6-8H2,1-3H3;4-5H,6-7H2,1-3H3;2-3H,4-6H2,1H3;1-4H2;3H,2H2,1H3;2H,1H3;;;/q;;;;;;;;;;;+1;-1
InChIKeyOASGAEABFRGIOD-UHFFFAOYSA-N
MW2447.20 g/mol
LogP18.10
Rot. Bonds18

About CID 158385600

CID 158385600 (PubChem CID 158385600) has the molecular formula C119H138BBrF5N17NaO27 and a molecular weight of 2447.20 g/mol.

Molecular Properties

Compound NameCID 158385600
PubChem CID158385600
Molecular FormulaC119H138BBrF5N17NaO27
Molecular Weight2447.20 g/mol
Exact Mass2444.90
IUPAC Name—
SMILESC1CCOC1.CC(C)(C)OC(=O)N1Cc2cnc(Br)cc2C1.CC(C)(C)OC(=O)N1Cc2cnc(CO)cc2C1.CCO.CCOC(=O)c1cc2c(cn1)CN(C(=O)OC(C)(C)C)C2.CO.COCc1cc2c(cn1)CN(C(=O)C(F)(F)F)C2.COCc1cc2c(cn1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2.COCc1cc2c(cn1)CN(C(=O)OC(C)(C)C)C2.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].[B].[H-].[Na+]
InChIInChI=1S/C25H16FN3O6.C22H19FN4O4.C15H20N2O4.C14H20N2O3.C13H18N2O3.C12H15BrN2O2.C11H11F3N2O2.C4H8O.C2H6O.CH4O.B.Na.H/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;1-31-13-18-8-15-11-26(12-16(15)10-24-18)22(28)9-20-21(27(29)30)7-6-19(25-20)14-2-4-17(23)5-3-14;1-5-20-13(18)12-6-10-8-17(9-11(10)7-16-12)14(19)21-15(2,3)4;1-14(2,3)19-13(17)16-7-10-5-12(9-18-4)15-6-11(10)8-16;1-13(2,3)18-12(17)15-6-9-4-11(8-16)14-5-10(9)7-15;1-12(2,3)17-11(16)15-6-8-4-10(13)14-5-9(8)7-15;1-18-6-9-2-7-4-16(5-8(7)3-15-9)10(17)11(12,13)14;1-2-4-5-3-1;1-2-3;1-2;;;/h1-16H;2-8,10H,9,11-13H2,1H3;6-7H,5,8-9H2,1-4H3;5-6H,7-9H2,1-4H3;4-5,16H,6-8H2,1-3H3;4-5H,6-7H2,1-3H3;2-3H,4-6H2,1H3;1-4H2;3H,2H2,1H3;2H,1H3;;;/q;;;;;;;;;;;+1;-1
InChIKeyOASGAEABFRGIOD-UHFFFAOYSA-N
XLogP18.10
TPSA527.93 Ų
H-Bond Donors3
H-Bond Acceptors35
Rotatable Bonds18
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002447.20
LogP ≤ 518.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 158385600?
The IUPAC name of CID 158385600 (CID 158385600) is not available.
What is the SMILES notation for CID 158385600?
The canonical SMILES for CID 158385600 is C1CCOC1.CC(C)(C)OC(=O)N1Cc2cnc(Br)cc2C1.CC(C)(C)OC(=O)N1Cc2cnc(CO)cc2C1.CCO.CCOC(=O)c1cc2c(cn1)CN(C(=O)OC(C)(C)C)C2.CO.COCc1cc2c(cn1)CN(C(=O)C(F)(F)F)C2.COCc1cc2c(cn1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2.COCc1cc2c(cn1)CN(C(=O)OC(C)(C)C)C2.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].[B].[H-].[Na+].
What is the InChIKey of CID 158385600?
The InChIKey is OASGAEABFRGIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3O6.C22H19FN4O4.C15H20N2O4.C14H20N2O3.C13H18N2O3.C12H15BrN2O2.C11H11F3N2O2.C4H8O.C2H6O.CH4O.B.Na.H/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;1-31-13-18-8-15-11-26(12-16(15)10-24-18)22(28)9-20-21(27(29)30)7-6-19(25-20)14-2-4-17(23)5-3-14;1-5-20-13(18)12-6-10-8-17(9-11(10)7-16-12)14(19)21-15(2,3)4;1-14(2,3)19-13(17)16-7-10-5-12(9-18-4)15-6-11(10)8-16;1-13(2,3)18-12(17)15-6-9-4-11(8-16)14-5-10(9)7-15;1-12(2,3)17-11(16)15-6-8-4-10(13)14-5-9(8)7-15;1-18-6-9-2-7-4-16(5-8(7)3-15-9)10(17)11(12,13)14;1-2-4-5-3-1;1-2-3;1-2;;;/h1-16H;2-8,10H,9,11-13H2,1H3;6-7H,5,8-9H2,1-4H3;5-6H,7-9H2,1-4H3;4-5,16H,6-8H2,1-3H3;4-5H,6-7H2,1-3H3;2-3H,4-6H2,1H3;1-4H2;3H,2H2,1H3;2H,1H3;;;/q;;;;;;;;;;;+1;-1.
What are the key properties of CID 158385600?
CID 158385600 has a molecular weight of 2447.20 g/mol, XLogP of 18.10, 18 rotatable bonds, 3 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158385600 is sourced from PubChem (CID 158385600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).