CID 167653342

C104H104Br6FN23O29S26 — CID 167653342

IUPAC—
SMILESCC(C)(C)OC(=O)Cn1nc(C(=O)NS(C)(=O)=O)c2cc(Br)ccc21.CC(C)(C)OC(=O)n1nc(C(=O)NS(C)(=O)=O)c2cc(Br)ccc21.CC(C)(C)OC(=O)n1nc(C(=O)O)c2cc(Br)ccc21.CS(=O)(=O)NC(=O)C1=NCc2ccc(Br)cc21.Cc1ncc(-c2ccc3c(c2)c(C(=O)NS(C)(=O)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)n2)cn1.Cc1ncc(-c2ccc3c(c2)c(C(=O)NS(C)(=O)=O)nn3CC(=O)O)cn1.O=C(O)C1=NCc2ccc(Br)cc21.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S
InChIInChI=1S/C27H25BrFN7O5S.C16H15N5O5S.C15H18BrN3O5S.C14H16BrN3O5S.C13H13BrN2O4.C10H9BrN2O3S.C9H6BrNO2.S6.S5.S4.S3.S2.H2S/c1-15-30-11-17(12-31-15)16-6-7-21-20(8-16)26(27(39)34-42(2,40)41)33-36(21)14-25(38)35-13-18(29)9-22(35)23(37)10-19-4-3-5-24(28)32-19;1-9-17-6-11(7-18-9)10-3-4-13-12(5-10)15(16(24)20-27(2,25)26)19-21(13)8-14(22)23;1-15(2,3)24-12(20)8-19-11-6-5-9(16)7-10(11)13(17-19)14(21)18-25(4,22)23;1-14(2,3)23-13(20)18-10-6-5-8(15)7-9(10)11(16-18)12(19)17-24(4,21)22;1-13(2,3)20-12(19)16-9-5-4-7(14)6-8(9)10(15-16)11(17)18;1-17(15,16)13-10(14)9-8-4-7(11)3-2-6(8)5-12-9;10-6-2-1-5-4-11-8(9(12)13)7(5)3-6;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,11-12,18,22H,9-10,13-14H2,1-2H3,(H,34,39);3-7H,8H2,1-2H3,(H,20,24)(H,22,23);5-7H,8H2,1-4H3,(H,18,21);5-7H,1-4H3,(H,17,19);4-6H,1-3H3,(H,17,18);2-4H,5H2,1H3,(H,13,14);1-3H,4H2,(H,12,13);;;;;;1H2/t18-,22+;;;;;;;;;;;;/m1............/s1
InChIKeyQWZIFZNWTCPGFQ-GVMHCYKXSA-N
MW3472.27 g/mol
LogP13.09
Rot. Bonds23

About CID 167653342

CID 167653342 (PubChem CID 167653342) has the molecular formula C104H104Br6FN23O29S26 and a molecular weight of 3472.27 g/mol.

Molecular Properties

Compound NameCID 167653342
PubChem CID167653342
Molecular FormulaC104H104Br6FN23O29S26
Molecular Weight3472.27 g/mol
Exact Mass3462.52
IUPAC Name—
SMILESCC(C)(C)OC(=O)Cn1nc(C(=O)NS(C)(=O)=O)c2cc(Br)ccc21.CC(C)(C)OC(=O)n1nc(C(=O)NS(C)(=O)=O)c2cc(Br)ccc21.CC(C)(C)OC(=O)n1nc(C(=O)O)c2cc(Br)ccc21.CS(=O)(=O)NC(=O)C1=NCc2ccc(Br)cc21.Cc1ncc(-c2ccc3c(c2)c(C(=O)NS(C)(=O)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)n2)cn1.Cc1ncc(-c2ccc3c(c2)c(C(=O)NS(C)(=O)=O)nn3CC(=O)O)cn1.O=C(O)C1=NCc2ccc(Br)cc21.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S
InChIInChI=1S/C27H25BrFN7O5S.C16H15N5O5S.C15H18BrN3O5S.C14H16BrN3O5S.C13H13BrN2O4.C10H9BrN2O3S.C9H6BrNO2.S6.S5.S4.S3.S2.H2S/c1-15-30-11-17(12-31-15)16-6-7-21-20(8-16)26(27(39)34-42(2,40)41)33-36(21)14-25(38)35-13-18(29)9-22(35)23(37)10-19-4-3-5-24(28)32-19;1-9-17-6-11(7-18-9)10-3-4-13-12(5-10)15(16(24)20-27(2,25)26)19-21(13)8-14(22)23;1-15(2,3)24-12(20)8-19-11-6-5-9(16)7-10(11)13(17-19)14(21)18-25(4,22)23;1-14(2,3)23-13(20)18-10-6-5-8(15)7-9(10)11(16-18)12(19)17-24(4,21)22;1-13(2,3)20-12(19)16-9-5-4-7(14)6-8(9)10(15-16)11(17)18;1-17(15,16)13-10(14)9-8-4-7(11)3-2-6(8)5-12-9;10-6-2-1-5-4-11-8(9(12)13)7(5)3-6;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,11-12,18,22H,9-10,13-14H2,1-2H3,(H,34,39);3-7H,8H2,1-2H3,(H,20,24)(H,22,23);5-7H,8H2,1-4H3,(H,18,21);5-7H,1-4H3,(H,17,19);4-6H,1-3H3,(H,17,18);2-4H,5H2,1H3,(H,13,14);1-3H,4H2,(H,12,13);;;;;;1H2/t18-,22+;;;;;;;;;;;;/m1............/s1
InChIKeyQWZIFZNWTCPGFQ-GVMHCYKXSA-N
XLogP13.09
TPSA722.65 Ų
H-Bond Donors8
H-Bond Acceptors53
Rotatable Bonds23
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003472.27
LogP ≤ 513.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1053

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167653342?
The IUPAC name of CID 167653342 (CID 167653342) is not available.
What is the SMILES notation for CID 167653342?
The canonical SMILES for CID 167653342 is CC(C)(C)OC(=O)Cn1nc(C(=O)NS(C)(=O)=O)c2cc(Br)ccc21.CC(C)(C)OC(=O)n1nc(C(=O)NS(C)(=O)=O)c2cc(Br)ccc21.CC(C)(C)OC(=O)n1nc(C(=O)O)c2cc(Br)ccc21.CS(=O)(=O)NC(=O)C1=NCc2ccc(Br)cc21.Cc1ncc(-c2ccc3c(c2)c(C(=O)NS(C)(=O)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)n2)cn1.Cc1ncc(-c2ccc3c(c2)c(C(=O)NS(C)(=O)=O)nn3CC(=O)O)cn1.O=C(O)C1=NCc2ccc(Br)cc21.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.
What is the InChIKey of CID 167653342?
The InChIKey is QWZIFZNWTCPGFQ-GVMHCYKXSA-N. The full InChI is InChI=1S/C27H25BrFN7O5S.C16H15N5O5S.C15H18BrN3O5S.C14H16BrN3O5S.C13H13BrN2O4.C10H9BrN2O3S.C9H6BrNO2.S6.S5.S4.S3.S2.H2S/c1-15-30-11-17(12-31-15)16-6-7-21-20(8-16)26(27(39)34-42(2,40)41)33-36(21)14-25(38)35-13-18(29)9-22(35)23(37)10-19-4-3-5-24(28)32-19;1-9-17-6-11(7-18-9)10-3-4-13-12(5-10)15(16(24)20-27(2,25)26)19-21(13)8-14(22)23;1-15(2,3)24-12(20)8-19-11-6-5-9(16)7-10(11)13(17-19)14(21)18-25(4,22)23;1-14(2,3)23-13(20)18-10-6-5-8(15)7-9(10)11(16-18)12(19)17-24(4,21)22;1-13(2,3)20-12(19)16-9-5-4-7(14)6-8(9)10(15-16)11(17)18;1-17(15,16)13-10(14)9-8-4-7(11)3-2-6(8)5-12-9;10-6-2-1-5-4-11-8(9(12)13)7(5)3-6;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-8,11-12,18,22H,9-10,13-14H2,1-2H3,(H,34,39);3-7H,8H2,1-2H3,(H,20,24)(H,22,23);5-7H,8H2,1-4H3,(H,18,21);5-7H,1-4H3,(H,17,19);4-6H,1-3H3,(H,17,18);2-4H,5H2,1H3,(H,13,14);1-3H,4H2,(H,12,13);;;;;;1H2/t18-,22+;;;;;;;;;;;;/m1............/s1.
What are the key properties of CID 167653342?
CID 167653342 has a molecular weight of 3472.27 g/mol, XLogP of 13.09, 23 rotatable bonds, 8 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167653342 is sourced from PubChem (CID 167653342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).