CID 160833532

C123H145BBr2F15N13O20S — CID 160833532

IUPAC—
SMILESCC(C)(O)C(C)(C)O.CC(O)c1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1.CC(O)c1ccc(Br)cn1.CC(OS(C)(=O)=O)c1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1.CC(c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1)N1CCOCC1.CC(c1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1)N1CCOCC1.O=Cc1ccc(Br)cn1.[B]c1ccc([C@H]2OC(C)(C)N(C(=O)C(F)F)[C@@H]2CF)cc1
InChIInChI=1S/C25H30F3N3O3.C22H26F3N3O3.C22H25F3N2O5S.C21H23F3N2O3.C14H15BF3NO2.C7H8BrNO.C6H4BrNO.C6H14O2/c1-16(30-10-12-33-13-11-30)20-9-8-19(15-29-20)17-4-6-18(7-5-17)22-21(14-26)31(24(32)23(27)28)25(2,3)34-22;1-14(28-8-10-31-11-9-28)18-7-6-17(13-26-18)15-2-4-16(5-3-15)20(29)19(12-23)27-22(30)21(24)25;1-13(32-33(4,29)30)17-10-9-16(12-26-17)14-5-7-15(8-6-14)19-18(11-23)27(21(28)20(24)25)22(2,3)31-19;1-12(27)16-9-8-15(11-25-16)13-4-6-14(7-5-13)18-17(10-22)26(20(28)19(23)24)21(2,3)29-18;1-14(2)19(13(20)12(17)18)10(7-16)11(21-14)8-3-5-9(15)6-4-8;1-5(10)7-3-2-6(8)4-9-7;7-5-1-2-6(4-9)8-3-5;1-5(2,7)6(3,4)8/h4-9,15-16,21-23H,10-14H2,1-3H3;2-7,13-14,19-21,29H,8-12H2,1H3,(H,27,30);5-10,12-13,18-20H,11H2,1-4H3;4-9,11-12,17-19,27H,10H2,1-3H3;3-6,10-12H,7H2,1-2H3;2-5,10H,1H3;1-4H;7-8H,1-4H3/t16?,21-,22-;14?,19-,20-;13?,18-,19-;12?,17-,18-;10-,11-;;;/m11111.../s1
InChIKeyPARCNNDHSYEGQR-UCSGDZAASA-N
MW2613.24 g/mol
LogP21.14
Rot. Bonds32

About CID 160833532

CID 160833532 (PubChem CID 160833532) has the molecular formula C123H145BBr2F15N13O20S and a molecular weight of 2613.24 g/mol.

Molecular Properties

Compound NameCID 160833532
PubChem CID160833532
Molecular FormulaC123H145BBr2F15N13O20S
Molecular Weight2613.24 g/mol
Exact Mass2609.87
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.CC(O)c1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1.CC(O)c1ccc(Br)cn1.CC(OS(C)(=O)=O)c1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1.CC(c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1)N1CCOCC1.CC(c1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1)N1CCOCC1.O=Cc1ccc(Br)cn1.[B]c1ccc([C@H]2OC(C)(C)N(C(=O)C(F)F)[C@@H]2CF)cc1
InChIInChI=1S/C25H30F3N3O3.C22H26F3N3O3.C22H25F3N2O5S.C21H23F3N2O3.C14H15BF3NO2.C7H8BrNO.C6H4BrNO.C6H14O2/c1-16(30-10-12-33-13-11-30)20-9-8-19(15-29-20)17-4-6-18(7-5-17)22-21(14-26)31(24(32)23(27)28)25(2,3)34-22;1-14(28-8-10-31-11-9-28)18-7-6-17(13-26-18)15-2-4-16(5-3-15)20(29)19(12-23)27-22(30)21(24)25;1-13(32-33(4,29)30)17-10-9-16(12-26-17)14-5-7-15(8-6-14)19-18(11-23)27(21(28)20(24)25)22(2,3)31-19;1-12(27)16-9-8-15(11-25-16)13-4-6-14(7-5-13)18-17(10-22)26(20(28)19(23)24)21(2,3)29-18;1-14(2)19(13(20)12(17)18)10(7-16)11(21-14)8-3-5-9(15)6-4-8;1-5(10)7-3-2-6(8)4-9-7;7-5-1-2-6(4-9)8-3-5;1-5(2,7)6(3,4)8/h4-9,15-16,21-23H,10-14H2,1-3H3;2-7,13-14,19-21,29H,8-12H2,1H3,(H,27,30);5-10,12-13,18-20H,11H2,1-4H3;4-9,11-12,17-19,27H,10H2,1-3H3;3-6,10-12H,7H2,1-2H3;2-5,10H,1H3;1-4H;7-8H,1-4H3/t16?,21-,22-;14?,19-,20-;13?,18-,19-;12?,17-,18-;10-,11-;;;/m11111.../s1
InChIKeyPARCNNDHSYEGQR-UCSGDZAASA-N
XLogP21.14
TPSA411.13 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds32
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002613.24
LogP ≤ 521.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 160833532?
The IUPAC name of CID 160833532 (CID 160833532) is not available.
What is the SMILES notation for CID 160833532?
The canonical SMILES for CID 160833532 is CC(C)(O)C(C)(C)O.CC(O)c1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1.CC(O)c1ccc(Br)cn1.CC(OS(C)(=O)=O)c1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1.CC(c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1)N1CCOCC1.CC(c1ccc(-c2ccc([C@H]3OC(C)(C)N(C(=O)C(F)F)[C@@H]3CF)cc2)cn1)N1CCOCC1.O=Cc1ccc(Br)cn1.[B]c1ccc([C@H]2OC(C)(C)N(C(=O)C(F)F)[C@@H]2CF)cc1.
What is the InChIKey of CID 160833532?
The InChIKey is PARCNNDHSYEGQR-UCSGDZAASA-N. The full InChI is InChI=1S/C25H30F3N3O3.C22H26F3N3O3.C22H25F3N2O5S.C21H23F3N2O3.C14H15BF3NO2.C7H8BrNO.C6H4BrNO.C6H14O2/c1-16(30-10-12-33-13-11-30)20-9-8-19(15-29-20)17-4-6-18(7-5-17)22-21(14-26)31(24(32)23(27)28)25(2,3)34-22;1-14(28-8-10-31-11-9-28)18-7-6-17(13-26-18)15-2-4-16(5-3-15)20(29)19(12-23)27-22(30)21(24)25;1-13(32-33(4,29)30)17-10-9-16(12-26-17)14-5-7-15(8-6-14)19-18(11-23)27(21(28)20(24)25)22(2,3)31-19;1-12(27)16-9-8-15(11-25-16)13-4-6-14(7-5-13)18-17(10-22)26(20(28)19(23)24)21(2,3)29-18;1-14(2)19(13(20)12(17)18)10(7-16)11(21-14)8-3-5-9(15)6-4-8;1-5(10)7-3-2-6(8)4-9-7;7-5-1-2-6(4-9)8-3-5;1-5(2,7)6(3,4)8/h4-9,15-16,21-23H,10-14H2,1-3H3;2-7,13-14,19-21,29H,8-12H2,1H3,(H,27,30);5-10,12-13,18-20H,11H2,1-4H3;4-9,11-12,17-19,27H,10H2,1-3H3;3-6,10-12H,7H2,1-2H3;2-5,10H,1H3;1-4H;7-8H,1-4H3/t16?,21-,22-;14?,19-,20-;13?,18-,19-;12?,17-,18-;10-,11-;;;/m11111.../s1.
What are the key properties of CID 160833532?
CID 160833532 has a molecular weight of 2613.24 g/mol, XLogP of 21.14, 32 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160833532 is sourced from PubChem (CID 160833532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).