CID 165031053

C203H259B2Br4F6N29NaO21S10 — CID 165031053

IUPAC—
SMILESBrc1ccc2sc(C3C[C@H]4CNC[C@H]4C3)nc2c1.CC(C)(C)OC(=O)N1C[C@H]2CC(C(=O)O)C[C@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(c3nc4cc(Br)ccc4s3)C[C@H]2C1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4C[C@@H]5CN(C)C[C@@H]5C4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1C[C@H]2CC(c3nc4cc(B(O)O)ccc4s3)C[C@H]2C1.CN1C[C@H]2CC(c3nc4cc(Br)ccc4s3)C[C@H]2C1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C4C[C@@H]5CN(C)C[C@@H]5C4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C4C[C@@H]5CN(C)C[C@@H]5C4)nc3c2)NC1.C[C@H]1CC=C(c2ccc3sc(C4C[C@@H]5CN(C)C[C@@H]5C4)nc3c2)NC1.Nc1cc(Br)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C30H38N6O2S.C26H35N3O2S.2C21H27N3S.C19H23BrN2O2S.C15H19BN2O2S.C15H17BrN2S.C14H15BrN2S.C13H21NO4.C12H18F3NO5S.C9H11N3O3.C6H6BrNS.C2HF3O.B.Na.H/c1-4-18-11-23(13-32-27(18)31)33-28(37)30(38)36-14-17(2)5-7-25(36)19-6-8-26-24(12-19)34-29(39-26)20-9-21-15-35(3)16-22(21)10-20;1-16-6-8-22(29(13-16)25(30)31-26(2,3)4)17-7-9-23-21(12-17)27-24(32-23)18-10-19-14-28(5)15-20(19)11-18;2*1-13-3-5-18(22-10-13)14-4-6-20-19(9-14)23-21(25-20)15-7-16-11-24(2)12-17(16)8-15;1-19(2,3)24-18(23)22-9-12-6-11(7-13(12)10-22)17-21-15-8-14(20)4-5-16(15)25-17;1-18-7-10-4-9(5-11(10)8-18)15-17-13-6-12(16(19)20)2-3-14(13)21-15;1-18-7-10-4-9(5-11(10)8-18)15-17-13-6-12(16)2-3-14(13)19-15;15-11-1-2-13-12(5-11)17-14(18-13)8-3-9-6-16-7-10(9)4-8;1-13(2,3)18-12(17)14-6-9-4-8(11(15)16)5-10(9)7-14;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h6,8,11-13,17,20-22,25H,4-5,7,9-10,14-16H2,1-3H3,(H2,31,32)(H,33,37);7-9,12,16,18-20H,6,10-11,13-15H2,1-5H3;2*4-6,9,13,15-17,22H,3,7-8,10-12H2,1-2H3;4-5,8,11-13H,6-7,9-10H2,1-3H3;2-3,6,9-11,19-20H,4-5,7-8H2,1H3;2-3,6,9-11H,4-5,7-8H2,1H3;1-2,5,8-10,16H,3-4,6-7H2;8-10H,4-7H2,1-3H3,(H,15,16);6,8H,5,7H2,1-4H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t17-,20?,21-,22+,25+;16-,18?,19-,20+;2*13-,15?,16-,17+;11?,12-,13+;2*9?,10-,11+;2*8?,9-,10+;8-;;;;;;/m0000.....0....../s1
InChIKeyCBLKZLCUCZVRST-PXAZZCRCSA-N
MW4240.37 g/mol
LogP38.77
Rot. Bonds20

About CID 165031053

CID 165031053 (PubChem CID 165031053) has the molecular formula C203H259B2Br4F6N29NaO21S10 and a molecular weight of 4240.37 g/mol.

Molecular Properties

Compound NameCID 165031053
PubChem CID165031053
Molecular FormulaC203H259B2Br4F6N29NaO21S10
Molecular Weight4240.37 g/mol
Exact Mass4233.40
IUPAC Name—
SMILESBrc1ccc2sc(C3C[C@H]4CNC[C@H]4C3)nc2c1.CC(C)(C)OC(=O)N1C[C@H]2CC(C(=O)O)C[C@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(c3nc4cc(Br)ccc4s3)C[C@H]2C1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4C[C@@H]5CN(C)C[C@@H]5C4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1C[C@H]2CC(c3nc4cc(B(O)O)ccc4s3)C[C@H]2C1.CN1C[C@H]2CC(c3nc4cc(Br)ccc4s3)C[C@H]2C1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C4C[C@@H]5CN(C)C[C@@H]5C4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C4C[C@@H]5CN(C)C[C@@H]5C4)nc3c2)NC1.C[C@H]1CC=C(c2ccc3sc(C4C[C@@H]5CN(C)C[C@@H]5C4)nc3c2)NC1.Nc1cc(Br)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C30H38N6O2S.C26H35N3O2S.2C21H27N3S.C19H23BrN2O2S.C15H19BN2O2S.C15H17BrN2S.C14H15BrN2S.C13H21NO4.C12H18F3NO5S.C9H11N3O3.C6H6BrNS.C2HF3O.B.Na.H/c1-4-18-11-23(13-32-27(18)31)33-28(37)30(38)36-14-17(2)5-7-25(36)19-6-8-26-24(12-19)34-29(39-26)20-9-21-15-35(3)16-22(21)10-20;1-16-6-8-22(29(13-16)25(30)31-26(2,3)4)17-7-9-23-21(12-17)27-24(32-23)18-10-19-14-28(5)15-20(19)11-18;2*1-13-3-5-18(22-10-13)14-4-6-20-19(9-14)23-21(25-20)15-7-16-11-24(2)12-17(16)8-15;1-19(2,3)24-18(23)22-9-12-6-11(7-13(12)10-22)17-21-15-8-14(20)4-5-16(15)25-17;1-18-7-10-4-9(5-11(10)8-18)15-17-13-6-12(16(19)20)2-3-14(13)21-15;1-18-7-10-4-9(5-11(10)8-18)15-17-13-6-12(16)2-3-14(13)19-15;15-11-1-2-13-12(5-11)17-14(18-13)8-3-9-6-16-7-10(9)4-8;1-13(2,3)18-12(17)14-6-9-4-8(11(15)16)5-10(9)7-14;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h6,8,11-13,17,20-22,25H,4-5,7,9-10,14-16H2,1-3H3,(H2,31,32)(H,33,37);7-9,12,16,18-20H,6,10-11,13-15H2,1-5H3;2*4-6,9,13,15-17,22H,3,7-8,10-12H2,1-2H3;4-5,8,11-13H,6-7,9-10H2,1-3H3;2-3,6,9-11,19-20H,4-5,7-8H2,1H3;2-3,6,9-11H,4-5,7-8H2,1H3;1-2,5,8-10,16H,3-4,6-7H2;8-10H,4-7H2,1-3H3,(H,15,16);6,8H,5,7H2,1-4H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t17-,20?,21-,22+,25+;16-,18?,19-,20+;2*13-,15?,16-,17+;11?,12-,13+;2*9?,10-,11+;2*8?,9-,10+;8-;;;;;;/m0000.....0....../s1
InChIKeyCBLKZLCUCZVRST-PXAZZCRCSA-N
XLogP38.77
TPSA634.66 Ų
H-Bond Donors13
H-Bond Acceptors50
Rotatable Bonds20
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004240.37
LogP ≤ 538.77
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1050

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Frequently Asked Questions

What is the IUPAC name of CID 165031053?
The IUPAC name of CID 165031053 (CID 165031053) is not available.
What is the SMILES notation for CID 165031053?
The canonical SMILES for CID 165031053 is Brc1ccc2sc(C3C[C@H]4CNC[C@H]4C3)nc2c1.CC(C)(C)OC(=O)N1C[C@H]2CC(C(=O)O)C[C@H]2C1.CC(C)(C)OC(=O)N1C[C@H]2CC(c3nc4cc(Br)ccc4s3)C[C@H]2C1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4C[C@@H]5CN(C)C[C@@H]5C4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN1C[C@H]2CC(c3nc4cc(B(O)O)ccc4s3)C[C@H]2C1.CN1C[C@H]2CC(c3nc4cc(Br)ccc4s3)C[C@H]2C1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C4C[C@@H]5CN(C)C[C@@H]5C4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CC=C(c2ccc3sc(C4C[C@@H]5CN(C)C[C@@H]5C4)nc3c2)NC1.C[C@H]1CC=C(c2ccc3sc(C4C[C@@H]5CN(C)C[C@@H]5C4)nc3c2)NC1.Nc1cc(Br)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 165031053?
The InChIKey is CBLKZLCUCZVRST-PXAZZCRCSA-N. The full InChI is InChI=1S/C30H38N6O2S.C26H35N3O2S.2C21H27N3S.C19H23BrN2O2S.C15H19BN2O2S.C15H17BrN2S.C14H15BrN2S.C13H21NO4.C12H18F3NO5S.C9H11N3O3.C6H6BrNS.C2HF3O.B.Na.H/c1-4-18-11-23(13-32-27(18)31)33-28(37)30(38)36-14-17(2)5-7-25(36)19-6-8-26-24(12-19)34-29(39-26)20-9-21-15-35(3)16-22(21)10-20;1-16-6-8-22(29(13-16)25(30)31-26(2,3)4)17-7-9-23-21(12-17)27-24(32-23)18-10-19-14-28(5)15-20(19)11-18;2*1-13-3-5-18(22-10-13)14-4-6-20-19(9-14)23-21(25-20)15-7-16-11-24(2)12-17(16)8-15;1-19(2,3)24-18(23)22-9-12-6-11(7-13(12)10-22)17-21-15-8-14(20)4-5-16(15)25-17;1-18-7-10-4-9(5-11(10)8-18)15-17-13-6-12(16(19)20)2-3-14(13)21-15;1-18-7-10-4-9(5-11(10)8-18)15-17-13-6-12(16)2-3-14(13)19-15;15-11-1-2-13-12(5-11)17-14(18-13)8-3-9-6-16-7-10(9)4-8;1-13(2,3)18-12(17)14-6-9-4-8(11(15)16)5-10(9)7-14;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-2-5-3-6(4-11-7(5)10)12-8(13)9(14)15;7-4-1-2-6(9)5(8)3-4;3-2(4,5)1-6;;;/h6,8,11-13,17,20-22,25H,4-5,7,9-10,14-16H2,1-3H3,(H2,31,32)(H,33,37);7-9,12,16,18-20H,6,10-11,13-15H2,1-5H3;2*4-6,9,13,15-17,22H,3,7-8,10-12H2,1-2H3;4-5,8,11-13H,6-7,9-10H2,1-3H3;2-3,6,9-11,19-20H,4-5,7-8H2,1H3;2-3,6,9-11H,4-5,7-8H2,1H3;1-2,5,8-10,16H,3-4,6-7H2;8-10H,4-7H2,1-3H3,(H,15,16);6,8H,5,7H2,1-4H3;3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t17-,20?,21-,22+,25+;16-,18?,19-,20+;2*13-,15?,16-,17+;11?,12-,13+;2*9?,10-,11+;2*8?,9-,10+;8-;;;;;;/m0000.....0....../s1.
What are the key properties of CID 165031053?
CID 165031053 has a molecular weight of 4240.37 g/mol, XLogP of 38.77, 20 rotatable bonds, 13 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165031053 is sourced from PubChem (CID 165031053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).