CID 158849880

C99H111Br4Cl2N21O23S21 — CID 158849880

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2CC(=O)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)Nc1cccc(Br)n1.CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)OCc1ccccc1.Cl.Cl.Nc1cccc(Br)n1.O=C1CN[C@H](C(=O)Nc2cccc(Br)n2)C1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.[H][H]
InChIInChI=1S/C26H22BrN7O4.C17H21NO5.C16H14N4O3.C15H18BrN3O4.C10H10BrN3O2.C10H15NO5.C5H5BrN2.2ClH.S6.S5.S4.S3.S2.H2S.H2/c1-14(35)25-19-8-16(17-10-28-15(2)29-11-17)6-7-20(19)34(32-25)13-24(37)33-12-18(36)9-21(33)26(38)31-23-5-3-4-22(27)30-23;1-17(2,3)23-16(21)18-10-13(19)9-14(18)15(20)22-11-12-7-5-4-6-8-12;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-15(2,3)23-14(22)19-8-9(20)7-10(19)13(21)18-12-6-4-5-11(16)17-12;11-8-2-1-3-9(13-8)14-10(16)7-4-6(15)5-12-7;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;6-4-2-1-3-5(7)8-4;;;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;/h3-8,10-11,21H,9,12-13H2,1-2H3,(H,30,31,38);4-8,14H,9-11H2,1-3H3;3-7H,8H2,1-2H3,(H,22,23);4-6,10H,7-8H2,1-3H3,(H,17,18,21);1-3,7,12H,4-5H2,(H,13,14,16);7H,4-5H2,1-3H3,(H,13,14);1-3H,(H2,7,8);2*1H;;;;;;1H2;1H/t21-;14-;;10-;2*7-;;;;;;;;;;/m00.000........../s1
InChIKeyXZPWMQZUGJYPNX-QAQSDBELSA-N
MW3027.03 g/mol
LogP13.67
Rot. Bonds18

About CID 158849880

CID 158849880 (PubChem CID 158849880) has the molecular formula C99H111Br4Cl2N21O23S21 and a molecular weight of 3027.03 g/mol.

Molecular Properties

Compound NameCID 158849880
PubChem CID158849880
Molecular FormulaC99H111Br4Cl2N21O23S21
Molecular Weight3027.03 g/mol
Exact Mass3018.84
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2CC(=O)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)Nc1cccc(Br)n1.CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)OCc1ccccc1.Cl.Cl.Nc1cccc(Br)n1.O=C1CN[C@H](C(=O)Nc2cccc(Br)n2)C1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.[H][H]
InChIInChI=1S/C26H22BrN7O4.C17H21NO5.C16H14N4O3.C15H18BrN3O4.C10H10BrN3O2.C10H15NO5.C5H5BrN2.2ClH.S6.S5.S4.S3.S2.H2S.H2/c1-14(35)25-19-8-16(17-10-28-15(2)29-11-17)6-7-20(19)34(32-25)13-24(37)33-12-18(36)9-21(33)26(38)31-23-5-3-4-22(27)30-23;1-17(2,3)23-16(21)18-10-13(19)9-14(18)15(20)22-11-12-7-5-4-6-8-12;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-15(2,3)23-14(22)19-8-9(20)7-10(19)13(21)18-12-6-4-5-11(16)17-12;11-8-2-1-3-9(13-8)14-10(16)7-4-6(15)5-12-7;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;6-4-2-1-3-5(7)8-4;;;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;/h3-8,10-11,21H,9,12-13H2,1-2H3,(H,30,31,38);4-8,14H,9-11H2,1-3H3;3-7H,8H2,1-2H3,(H,22,23);4-6,10H,7-8H2,1-3H3,(H,17,18,21);1-3,7,12H,4-5H2,(H,13,14,16);7H,4-5H2,1-3H3,(H,13,14);1-3H,(H2,7,8);2*1H;;;;;;1H2;1H/t21-;14-;;10-;2*7-;;;;;;;;;;/m00.000........../s1
InChIKeyXZPWMQZUGJYPNX-QAQSDBELSA-N
XLogP13.67
TPSA593.43 Ų
H-Bond Donors7
H-Bond Acceptors45
Rotatable Bonds18
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003027.03
LogP ≤ 513.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1045

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 158849880?
The IUPAC name of CID 158849880 (CID 158849880) is not available.
What is the SMILES notation for CID 158849880?
The canonical SMILES for CID 158849880 is CC(=O)c1nn(CC(=O)N2CC(=O)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)Nc1cccc(Br)n1.CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)OCc1ccccc1.Cl.Cl.Nc1cccc(Br)n1.O=C1CN[C@H](C(=O)Nc2cccc(Br)n2)C1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.[H][H].
What is the InChIKey of CID 158849880?
The InChIKey is XZPWMQZUGJYPNX-QAQSDBELSA-N. The full InChI is InChI=1S/C26H22BrN7O4.C17H21NO5.C16H14N4O3.C15H18BrN3O4.C10H10BrN3O2.C10H15NO5.C5H5BrN2.2ClH.S6.S5.S4.S3.S2.H2S.H2/c1-14(35)25-19-8-16(17-10-28-15(2)29-11-17)6-7-20(19)34(32-25)13-24(37)33-12-18(36)9-21(33)26(38)31-23-5-3-4-22(27)30-23;1-17(2,3)23-16(21)18-10-13(19)9-14(18)15(20)22-11-12-7-5-4-6-8-12;1-9(21)16-13-5-11(12-6-17-10(2)18-7-12)3-4-14(13)20(19-16)8-15(22)23;1-15(2,3)23-14(22)19-8-9(20)7-10(19)13(21)18-12-6-4-5-11(16)17-12;11-8-2-1-3-9(13-8)14-10(16)7-4-6(15)5-12-7;1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14;6-4-2-1-3-5(7)8-4;;;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;/h3-8,10-11,21H,9,12-13H2,1-2H3,(H,30,31,38);4-8,14H,9-11H2,1-3H3;3-7H,8H2,1-2H3,(H,22,23);4-6,10H,7-8H2,1-3H3,(H,17,18,21);1-3,7,12H,4-5H2,(H,13,14,16);7H,4-5H2,1-3H3,(H,13,14);1-3H,(H2,7,8);2*1H;;;;;;1H2;1H/t21-;14-;;10-;2*7-;;;;;;;;;;/m00.000........../s1.
What are the key properties of CID 158849880?
CID 158849880 has a molecular weight of 3027.03 g/mol, XLogP of 13.67, 18 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158849880 is sourced from PubChem (CID 158849880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).