CID 165088227

C135H175BF3N21NaO24S — CID 165088227

IUPAC—
SMILESC.C.CC(=O)C(=O)Nc1cnc(NC(=O)OC(C)(C)C)c(C)c1.CC1CC=C(OS(C)(=O)=O)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cccc3c2CC(=O)N3)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cccc3c2CC(=O)N3)NC1.C[C@@H]1CC[C@@H](c2cccc3c2CC(=O)N3)NC1.Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2cccc3c2CC(=O)N3)cnc1N.Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2cccc3c2CC(=O)N3)cnc1NC(=O)OC(C)(C)C.Cc1cccc2c1CC(=O)N2.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C27H33N5O5.C22H25N5O3.C19H24N2O3.C14H19N3O4.C14H18N2O.C14H16N2O.C12H21NO5S.C9H9NO.C2HF3O.2CH4.B.Na.H/c1-15-9-10-21(18-7-6-8-20-19(18)12-22(33)30-20)32(14-15)25(35)24(34)29-17-11-16(2)23(28-13-17)31-26(36)37-27(3,4)5;1-12-6-7-18(15-4-3-5-17-16(15)9-19(28)26-17)27(11-12)22(30)21(29)25-14-8-13(2)20(23)24-10-14;1-12-8-9-16(21(11-12)18(23)24-19(2,3)4)13-6-5-7-15-14(13)10-17(22)20-15;1-8-6-10(16-12(19)9(2)18)7-15-11(8)17-13(20)21-14(3,4)5;2*1-9-5-6-12(15-8-9)10-3-2-4-13-11(10)7-14(17)16-13;1-9-6-7-10(18-19(5,15)16)13(8-9)11(14)17-12(2,3)4;1-6-3-2-4-8-7(6)5-9(11)10-8;3-2(4,5)1-6;;;;;/h6-8,11,13,15,21H,9-10,12,14H2,1-5H3,(H,29,34)(H,30,33)(H,28,31,36);3-5,8,10,12,18H,6-7,9,11H2,1-2H3,(H2,23,24)(H,25,29)(H,26,28);5-7,9,12H,8,10-11H2,1-4H3,(H,20,22);6-7H,1-5H3,(H,16,19)(H,15,17,20);2-4,9,12,15H,5-8H2,1H3,(H,16,17);2-4,6,9,15H,5,7-8H2,1H3,(H,16,17);7,9H,6,8H2,1-5H3;2-4H,5H2,1H3,(H,10,11);1H;2*1H4;;;/q;;;;;;;;;;;;+1;-1/t15-,21+;12-,18+;;;9-,12+;;;;;;;;;/m11..1........./s1
InChIKeyWHJYXXUCCUKYJL-DWKIRVEKSA-N
MW2598.87 g/mol
LogP19.36
Rot. Bonds13

About CID 165088227

CID 165088227 (PubChem CID 165088227) has the molecular formula C135H175BF3N21NaO24S and a molecular weight of 2598.87 g/mol.

Molecular Properties

Compound NameCID 165088227
PubChem CID165088227
Molecular FormulaC135H175BF3N21NaO24S
Molecular Weight2598.87 g/mol
Exact Mass2597.28
IUPAC Name—
SMILESC.C.CC(=O)C(=O)Nc1cnc(NC(=O)OC(C)(C)C)c(C)c1.CC1CC=C(OS(C)(=O)=O)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cccc3c2CC(=O)N3)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cccc3c2CC(=O)N3)NC1.C[C@@H]1CC[C@@H](c2cccc3c2CC(=O)N3)NC1.Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2cccc3c2CC(=O)N3)cnc1N.Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2cccc3c2CC(=O)N3)cnc1NC(=O)OC(C)(C)C.Cc1cccc2c1CC(=O)N2.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C27H33N5O5.C22H25N5O3.C19H24N2O3.C14H19N3O4.C14H18N2O.C14H16N2O.C12H21NO5S.C9H9NO.C2HF3O.2CH4.B.Na.H/c1-15-9-10-21(18-7-6-8-20-19(18)12-22(33)30-20)32(14-15)25(35)24(34)29-17-11-16(2)23(28-13-17)31-26(36)37-27(3,4)5;1-12-6-7-18(15-4-3-5-17-16(15)9-19(28)26-17)27(11-12)22(30)21(29)25-14-8-13(2)20(23)24-10-14;1-12-8-9-16(21(11-12)18(23)24-19(2,3)4)13-6-5-7-15-14(13)10-17(22)20-15;1-8-6-10(16-12(19)9(2)18)7-15-11(8)17-13(20)21-14(3,4)5;2*1-9-5-6-12(15-8-9)10-3-2-4-13-11(10)7-14(17)16-13;1-9-6-7-10(18-19(5,15)16)13(8-9)11(14)17-12(2,3)4;1-6-3-2-4-8-7(6)5-9(11)10-8;3-2(4,5)1-6;;;;;/h6-8,11,13,15,21H,9-10,12,14H2,1-5H3,(H,29,34)(H,30,33)(H,28,31,36);3-5,8,10,12,18H,6-7,9,11H2,1-2H3,(H2,23,24)(H,25,29)(H,26,28);5-7,9,12H,8,10-11H2,1-4H3,(H,20,22);6-7H,1-5H3,(H,16,19)(H,15,17,20);2-4,9,12,15H,5-8H2,1H3,(H,16,17);2-4,6,9,15H,5,7-8H2,1H3,(H,16,17);7,9H,6,8H2,1-5H3;2-4H,5H2,1H3,(H,10,11);1H;2*1H4;;;/q;;;;;;;;;;;;+1;-1/t15-,21+;12-,18+;;;9-,12+;;;;;;;;;/m11..1........./s1
InChIKeyWHJYXXUCCUKYJL-DWKIRVEKSA-N
XLogP19.36
TPSA604.52 Ų
H-Bond Donors14
H-Bond Acceptors30
Rotatable Bonds13
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002598.87
LogP ≤ 519.36
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165088227?
The IUPAC name of CID 165088227 (CID 165088227) is not available.
What is the SMILES notation for CID 165088227?
The canonical SMILES for CID 165088227 is C.C.CC(=O)C(=O)Nc1cnc(NC(=O)OC(C)(C)C)c(C)c1.CC1CC=C(OS(C)(=O)=O)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cccc3c2CC(=O)N3)N(C(=O)OC(C)(C)C)C1.CC1CC=C(c2cccc3c2CC(=O)N3)NC1.C[C@@H]1CC[C@@H](c2cccc3c2CC(=O)N3)NC1.Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2cccc3c2CC(=O)N3)cnc1N.Cc1cc(NC(=O)C(=O)N2C[C@H](C)CC[C@H]2c2cccc3c2CC(=O)N3)cnc1NC(=O)OC(C)(C)C.Cc1cccc2c1CC(=O)N2.O=CC(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 165088227?
The InChIKey is WHJYXXUCCUKYJL-DWKIRVEKSA-N. The full InChI is InChI=1S/C27H33N5O5.C22H25N5O3.C19H24N2O3.C14H19N3O4.C14H18N2O.C14H16N2O.C12H21NO5S.C9H9NO.C2HF3O.2CH4.B.Na.H/c1-15-9-10-21(18-7-6-8-20-19(18)12-22(33)30-20)32(14-15)25(35)24(34)29-17-11-16(2)23(28-13-17)31-26(36)37-27(3,4)5;1-12-6-7-18(15-4-3-5-17-16(15)9-19(28)26-17)27(11-12)22(30)21(29)25-14-8-13(2)20(23)24-10-14;1-12-8-9-16(21(11-12)18(23)24-19(2,3)4)13-6-5-7-15-14(13)10-17(22)20-15;1-8-6-10(16-12(19)9(2)18)7-15-11(8)17-13(20)21-14(3,4)5;2*1-9-5-6-12(15-8-9)10-3-2-4-13-11(10)7-14(17)16-13;1-9-6-7-10(18-19(5,15)16)13(8-9)11(14)17-12(2,3)4;1-6-3-2-4-8-7(6)5-9(11)10-8;3-2(4,5)1-6;;;;;/h6-8,11,13,15,21H,9-10,12,14H2,1-5H3,(H,29,34)(H,30,33)(H,28,31,36);3-5,8,10,12,18H,6-7,9,11H2,1-2H3,(H2,23,24)(H,25,29)(H,26,28);5-7,9,12H,8,10-11H2,1-4H3,(H,20,22);6-7H,1-5H3,(H,16,19)(H,15,17,20);2-4,9,12,15H,5-8H2,1H3,(H,16,17);2-4,6,9,15H,5,7-8H2,1H3,(H,16,17);7,9H,6,8H2,1-5H3;2-4H,5H2,1H3,(H,10,11);1H;2*1H4;;;/q;;;;;;;;;;;;+1;-1/t15-,21+;12-,18+;;;9-,12+;;;;;;;;;/m11..1........./s1.
What are the key properties of CID 165088227?
CID 165088227 has a molecular weight of 2598.87 g/mol, XLogP of 19.36, 13 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165088227 is sourced from PubChem (CID 165088227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).