CID 164957620

C188H247B2Br4F6N29NaO20S10 — CID 164957620

IUPAC—
SMILESCC(C)(C)OC(=O)NCC1(C=O)CC1.CC(C)(C)OC(=O)NCC1(c2nc3cc(Br)ccc3s2)CC1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4(CN(C)C)CC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN(C)CC1(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CN(C)CC1(c2nc3cc(Br)ccc3s2)CC1.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(C4(CN(C)C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4(CN(C)C)CC4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4(CN(C)C)CC4)nc3c2)NC1.NCC1(c2nc3cc(Br)ccc3s2)CC1.Nc1cc(Br)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C28H36N6O2S.C24H33N3O2S.C19H27BN2O2S.C19H27N3S.C19H25N3S.C16H19BrN2O2S.C13H15BrN2S.C12H18F3NO5S.C11H11BrN2S.C10H17NO3.C9H11N3O3.C6H6BrNS.C2HF3O.B.Na.H/c1-5-18-12-20(14-30-24(18)29)31-25(35)26(36)34-15-17(2)6-8-22(34)19-7-9-23-21(13-19)32-27(37-23)28(10-11-28)16-33(3)4;1-16-7-9-19(27(14-16)22(28)29-23(2,3)4)17-8-10-20-18(13-17)25-21(30-20)24(11-12-24)15-26(5)6;1-17(2)18(3,4)24-20(23-17)13-7-8-15-14(11-13)21-16(25-15)19(9-10-19)12-22(5)6;2*1-13-4-6-15(20-11-13)14-5-7-17-16(10-14)21-18(23-17)19(8-9-19)12-22(2)3;1-15(2,3)21-14(20)18-9-16(6-7-16)13-19-11-8-10(17)4-5-12(11)22-13;1-16(2)8-13(5-6-13)12-15-10-7-9(14)3-4-11(10)17-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;12-7-1-2-9-8(5-7)14-10(15-9)11(6-13)3-4-11;1-9(2,3)14-8(13)11-6-10(7-12)4-5-10;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;;;/h7,9,12-14,17,22H,5-6,8,10-11,15-16H2,1-4H3,(H2,29,30)(H,31,35);8-10,13,16H,7,11-12,14-15H2,1-6H3;7-8,11H,9-10,12H2,1-6H3;5,7,10,13,15,20H,4,6,8-9,11-12H2,1-3H3;5,7,10,13H,4,6,8-9,11-12H2,1-3H3;4-5,8H,6-7,9H2,1-3H3,(H,18,20);3-4,7H,5-6,8H2,1-2H3;6,8H,5,7H2,1-4H3;1-2,5H,3-4,6,13H2;7H,4-6H2,1-3H3,(H,11,13);3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t17-,22+;16-;;13-,15+;13-;;;8-;;;;;;;;/m00.00..0......../s1
InChIKeySJWHRYYEJXUAEX-ZIWGZETASA-N
MW4032.11 g/mol
LogP36.95
Rot. Bonds37

About CID 164957620

CID 164957620 (PubChem CID 164957620) has the molecular formula C188H247B2Br4F6N29NaO20S10 and a molecular weight of 4032.11 g/mol.

Molecular Properties

Compound NameCID 164957620
PubChem CID164957620
Molecular FormulaC188H247B2Br4F6N29NaO20S10
Molecular Weight4032.11 g/mol
Exact Mass4025.31
IUPAC Name—
SMILESCC(C)(C)OC(=O)NCC1(C=O)CC1.CC(C)(C)OC(=O)NCC1(c2nc3cc(Br)ccc3s2)CC1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4(CN(C)C)CC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN(C)CC1(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CN(C)CC1(c2nc3cc(Br)ccc3s2)CC1.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(C4(CN(C)C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4(CN(C)C)CC4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4(CN(C)C)CC4)nc3c2)NC1.NCC1(c2nc3cc(Br)ccc3s2)CC1.Nc1cc(Br)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+]
InChIInChI=1S/C28H36N6O2S.C24H33N3O2S.C19H27BN2O2S.C19H27N3S.C19H25N3S.C16H19BrN2O2S.C13H15BrN2S.C12H18F3NO5S.C11H11BrN2S.C10H17NO3.C9H11N3O3.C6H6BrNS.C2HF3O.B.Na.H/c1-5-18-12-20(14-30-24(18)29)31-25(35)26(36)34-15-17(2)6-8-22(34)19-7-9-23-21(13-19)32-27(37-23)28(10-11-28)16-33(3)4;1-16-7-9-19(27(14-16)22(28)29-23(2,3)4)17-8-10-20-18(13-17)25-21(30-20)24(11-12-24)15-26(5)6;1-17(2)18(3,4)24-20(23-17)13-7-8-15-14(11-13)21-16(25-15)19(9-10-19)12-22(5)6;2*1-13-4-6-15(20-11-13)14-5-7-17-16(10-14)21-18(23-17)19(8-9-19)12-22(2)3;1-15(2,3)21-14(20)18-9-16(6-7-16)13-19-11-8-10(17)4-5-12(11)22-13;1-16(2)8-13(5-6-13)12-15-10-7-9(14)3-4-11(10)17-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;12-7-1-2-9-8(5-7)14-10(15-9)11(6-13)3-4-11;1-9(2,3)14-8(13)11-6-10(7-12)4-5-10;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;;;/h7,9,12-14,17,22H,5-6,8,10-11,15-16H2,1-4H3,(H2,29,30)(H,31,35);8-10,13,16H,7,11-12,14-15H2,1-6H3;7-8,11H,9-10,12H2,1-6H3;5,7,10,13,15,20H,4,6,8-9,11-12H2,1-3H3;5,7,10,13H,4,6,8-9,11-12H2,1-3H3;4-5,8H,6-7,9H2,1-3H3,(H,18,20);3-4,7H,5-6,8H2,1-2H3;6,8H,5,7H2,1-4H3;1-2,5H,3-4,6,13H2;7H,4-6H2,1-3H3,(H,11,13);3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t17-,22+;16-;;13-,15+;13-;;;8-;;;;;;;;/m00.00..0......../s1
InChIKeySJWHRYYEJXUAEX-ZIWGZETASA-N
XLogP36.95
TPSA624.33 Ų
H-Bond Donors11
H-Bond Acceptors50
Rotatable Bonds37
Heavy Atoms260
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004032.11
LogP ≤ 536.95
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1050

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Frequently Asked Questions

What is the IUPAC name of CID 164957620?
The IUPAC name of CID 164957620 (CID 164957620) is not available.
What is the SMILES notation for CID 164957620?
The canonical SMILES for CID 164957620 is CC(C)(C)OC(=O)NCC1(C=O)CC1.CC(C)(C)OC(=O)NCC1(c2nc3cc(Br)ccc3s2)CC1.CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4(CN(C)C)CC4)nc3c2)cnc1N.CCc1cc(NC(=O)C(=O)O)cnc1N.CN(C)CC1(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CN(C)CC1(c2nc3cc(Br)ccc3s2)CC1.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(C4(CN(C)C)CC4)nc3c2)N(C(=O)OC(C)(C)C)C1.C[C@H]1CCC(c2ccc3sc(C4(CN(C)C)CC4)nc3c2)=NC1.C[C@H]1CC[C@H](c2ccc3sc(C4(CN(C)C)CC4)nc3c2)NC1.NCC1(c2nc3cc(Br)ccc3s2)CC1.Nc1cc(Br)ccc1S.O=CC(F)(F)F.[B].[H-].[Na+].
What is the InChIKey of CID 164957620?
The InChIKey is SJWHRYYEJXUAEX-ZIWGZETASA-N. The full InChI is InChI=1S/C28H36N6O2S.C24H33N3O2S.C19H27BN2O2S.C19H27N3S.C19H25N3S.C16H19BrN2O2S.C13H15BrN2S.C12H18F3NO5S.C11H11BrN2S.C10H17NO3.C9H11N3O3.C6H6BrNS.C2HF3O.B.Na.H/c1-5-18-12-20(14-30-24(18)29)31-25(35)26(36)34-15-17(2)6-8-22(34)19-7-9-23-21(13-19)32-27(37-23)28(10-11-28)16-33(3)4;1-16-7-9-19(27(14-16)22(28)29-23(2,3)4)17-8-10-20-18(13-17)25-21(30-20)24(11-12-24)15-26(5)6;1-17(2)18(3,4)24-20(23-17)13-7-8-15-14(11-13)21-16(25-15)19(9-10-19)12-22(5)6;2*1-13-4-6-15(20-11-13)14-5-7-17-16(10-14)21-18(23-17)19(8-9-19)12-22(2)3;1-15(2,3)21-14(20)18-9-16(6-7-16)13-19-11-8-10(17)4-5-12(11)22-13;1-16(2)8-13(5-6-13)12-15-10-7-9(14)3-4-11(10)17-12;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;12-7-1-2-9-8(5-7)14-10(15-9)11(6-13)3-4-11;1-9(2,3)14-8(13)11-6-10(7-12)4-5-10;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;;;/h7,9,12-14,17,22H,5-6,8,10-11,15-16H2,1-4H3,(H2,29,30)(H,31,35);8-10,13,16H,7,11-12,14-15H2,1-6H3;7-8,11H,9-10,12H2,1-6H3;5,7,10,13,15,20H,4,6,8-9,11-12H2,1-3H3;5,7,10,13H,4,6,8-9,11-12H2,1-3H3;4-5,8H,6-7,9H2,1-3H3,(H,18,20);3-4,7H,5-6,8H2,1-2H3;6,8H,5,7H2,1-4H3;1-2,5H,3-4,6,13H2;7H,4-6H2,1-3H3,(H,11,13);3-4H,2H2,1H3,(H2,10,11)(H,12,13)(H,14,15);1-3,9H,8H2;1H;;;/q;;;;;;;;;;;;;;+1;-1/t17-,22+;16-;;13-,15+;13-;;;8-;;;;;;;;/m00.00..0......../s1.
What are the key properties of CID 164957620?
CID 164957620 has a molecular weight of 4032.11 g/mol, XLogP of 36.95, 37 rotatable bonds, 11 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164957620 is sourced from PubChem (CID 164957620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).