CID 157352147

C107H111Br3N18O24S10 — CID 157352147

IUPAC—
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)Nc1cccc(Br)n1.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)OCc1ccccc1.CCO.Nc1cccc(Br)n1.O=C(Nc1cccc(Br)n1)[C@H]1NCC[C@H]1N1C(=O)c2ccccc2C1=O.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C25H26N2O6.C23H23BrN4O5.C18H15BrN4O3.C18H20N2O6.C16H14N4O3.C5H5BrN2.C2H6O.S4.S3.S2.H2S/c1-25(2,3)33-24(31)26-14-13-19(20(26)23(30)32-15-16-9-5-4-6-10-16)27-21(28)17-11-7-8-12-18(17)22(27)29;1-23(2,3)33-22(32)27-12-11-15(18(27)19(29)26-17-10-6-9-16(24)25-17)28-20(30)13-7-4-5-8-14(13)21(28)31;19-13-6-3-7-14(21-13)22-16(24)15-12(8-9-20-15)23-17(25)10-4-1-2-5-11(10)18(23)26;1-18(2,3)26-17(25)19-9-8-12(13(19)16(23)24)20-14(21)10-6-4-5-7-11(10)15(20)22;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;6-4-2-1-3-5(7)8-4;1-2-3;1-3-4-2;1-3-2;1-2;/h4-12,19-20H,13-15H2,1-3H3;4-10,15,18H,11-12H2,1-3H3,(H,25,26,29);1-7,12,15,20H,8-9H2,(H,21,22,24);4-7,12-13H,8-9H2,1-3H3,(H,23,24);3-7H,8H2,1-2H3,(H,22,23);1-3H,(H2,7,8);3H,2H2,1H3;;;;1H2/t19-,20+;15-,18+;12-,15+;12-,13+;;;;;;;/m1111......./s1
InChIKeyBHQVVEBKXWODIU-KKYLHTIISA-N
MW2593.55 g/mol
LogP14.02
Rot. Bonds16

About CID 157352147

CID 157352147 (PubChem CID 157352147) has the molecular formula C107H111Br3N18O24S10 and a molecular weight of 2593.55 g/mol.

Molecular Properties

Compound NameCID 157352147
PubChem CID157352147
Molecular FormulaC107H111Br3N18O24S10
Molecular Weight2593.55 g/mol
Exact Mass2588.28
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)Nc1cccc(Br)n1.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)OCc1ccccc1.CCO.Nc1cccc(Br)n1.O=C(Nc1cccc(Br)n1)[C@H]1NCC[C@H]1N1C(=O)c2ccccc2C1=O.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C25H26N2O6.C23H23BrN4O5.C18H15BrN4O3.C18H20N2O6.C16H14N4O3.C5H5BrN2.C2H6O.S4.S3.S2.H2S/c1-25(2,3)33-24(31)26-14-13-19(20(26)23(30)32-15-16-9-5-4-6-10-16)27-21(28)17-11-7-8-12-18(17)22(27)29;1-23(2,3)33-22(32)27-12-11-15(18(27)19(29)26-17-10-6-9-16(24)25-17)28-20(30)13-7-4-5-8-14(13)21(28)31;19-13-6-3-7-14(21-13)22-16(24)15-12(8-9-20-15)23-17(25)10-4-1-2-5-11(10)18(23)26;1-18(2,3)26-17(25)19-9-8-12(13(19)16(23)24)20-14(21)10-6-4-5-7-11(10)15(20)22;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;6-4-2-1-3-5(7)8-4;1-2-3;1-3-4-2;1-3-2;1-2;/h4-12,19-20H,13-15H2,1-3H3;4-10,15,18H,11-12H2,1-3H3,(H,25,26,29);1-7,12,15,20H,8-9H2,(H,21,22,24);4-7,12-13H,8-9H2,1-3H3,(H,23,24);3-7H,8H2,1-2H3,(H,22,23);1-3H,(H2,7,8);3H,2H2,1H3;;;;1H2/t19-,20+;15-,18+;12-,15+;12-,13+;;;;;;;/m1111......./s1
InChIKeyBHQVVEBKXWODIU-KKYLHTIISA-N
XLogP14.02
TPSA554.86 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds16
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002593.55
LogP ≤ 514.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157352147?
The IUPAC name of CID 157352147 (CID 157352147) is not available.
What is the SMILES notation for CID 157352147?
The canonical SMILES for CID 157352147 is CC(=O)c1nn(CC(=O)O)c2ccc(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)Nc1cccc(Br)n1.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)O.CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1C(=O)OCc1ccccc1.CCO.Nc1cccc(Br)n1.O=C(Nc1cccc(Br)n1)[C@H]1NCC[C@H]1N1C(=O)c2ccccc2C1=O.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 157352147?
The InChIKey is BHQVVEBKXWODIU-KKYLHTIISA-N. The full InChI is InChI=1S/C25H26N2O6.C23H23BrN4O5.C18H15BrN4O3.C18H20N2O6.C16H14N4O3.C5H5BrN2.C2H6O.S4.S3.S2.H2S/c1-25(2,3)33-24(31)26-14-13-19(20(26)23(30)32-15-16-9-5-4-6-10-16)27-21(28)17-11-7-8-12-18(17)22(27)29;1-23(2,3)33-22(32)27-12-11-15(18(27)19(29)26-17-10-6-9-16(24)25-17)28-20(30)13-7-4-5-8-14(13)21(28)31;19-13-6-3-7-14(21-13)22-16(24)15-12(8-9-20-15)23-17(25)10-4-1-2-5-11(10)18(23)26;1-18(2,3)26-17(25)19-9-8-12(13(19)16(23)24)20-14(21)10-6-4-5-7-11(10)15(20)22;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;6-4-2-1-3-5(7)8-4;1-2-3;1-3-4-2;1-3-2;1-2;/h4-12,19-20H,13-15H2,1-3H3;4-10,15,18H,11-12H2,1-3H3,(H,25,26,29);1-7,12,15,20H,8-9H2,(H,21,22,24);4-7,12-13H,8-9H2,1-3H3,(H,23,24);3-7H,8H2,1-2H3,(H,22,23);1-3H,(H2,7,8);3H,2H2,1H3;;;;1H2/t19-,20+;15-,18+;12-,15+;12-,13+;;;;;;;/m1111......./s1.
What are the key properties of CID 157352147?
CID 157352147 has a molecular weight of 2593.55 g/mol, XLogP of 14.02, 16 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157352147 is sourced from PubChem (CID 157352147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).