CID 161081853

C125H123B4N17O38S14 — CID 161081853

IUPAC—
SMILESC=CCOC(=O)C[C@@H]1C(=O)N2C(C(=O)NCc3ccc(OC)cc3C)C(Sc3ccncc3)=CS[C@H]12.C=CCOC(=O)C[C@@H]1C(=O)N2C(C(=O)O)C(Sc3ccncc3)=CS[C@H]12.C=CCOC(=O)C[C@@H]1C(=O)N2C(c3nnnn3Cc3ccc(OC)cc3C)C(Sc3ccncc3)=CS[C@H]12.[B]OC(=O)C1=C(OS(C)(=O)=O)CS[C@@H]2[C@H](C)C(=O)N12.[B]OC(=O)C1=C(OS(C)(=O)=O)CS[C@@H]2[C@H](CC(=O)OCC=C)C(=O)N12.[B]OC(=O)C1=C(Sc2ccncc2)CS[C@@H]2[C@H](CC(=O)OCC=C)C(=O)N12.[B]OC(=O)C1C(Sc2ccncc2)=CS[C@@H]2[C@H](CC(=O)OCC=C)C(=O)N12
InChIInChI=1S/C26H26N6O4S2.C26H27N3O5S2.2C17H15BN2O5S2.C17H16N2O5S2.C13H14BNO8S2.C9H10BNO6S2/c1-4-11-36-22(33)13-20-25(34)32-23(21(15-37-26(20)32)38-19-7-9-27-10-8-19)24-28-29-30-31(24)14-17-5-6-18(35-3)12-16(17)2;1-4-11-34-22(30)13-20-25(32)29-23(21(15-35-26(20)29)36-19-7-9-27-10-8-19)24(31)28-14-17-5-6-18(33-3)12-16(17)2;2*1-2-7-24-13(21)8-11-15(22)20-14(17(23)25-18)12(9-26-16(11)20)27-10-3-5-19-6-4-10;1-2-7-24-13(20)8-11-15(21)19-14(17(22)23)12(9-25-16(11)19)26-10-3-5-18-6-4-10;1-3-4-21-9(16)5-7-11(17)15-10(13(18)22-14)8(6-24-12(7)15)23-25(2,19)20;1-4-7(12)11-6(9(13)16-10)5(3-18-8(4)11)17-19(2,14)15/h4-10,12,15,20,23,26H,1,11,13-14H2,2-3H3;4-10,12,15,20,23,26H,1,11,13-14H2,2-3H3,(H,28,31);2-6,11,16H,1,7-9H2;2-6,9,11,14,16H,1,7-8H2;2-6,9,11,14,16H,1,7-8H2,(H,22,23);3,7,12H,1,4-6H2,2H3;4,8H,3H2,1-2H3/t2*20-,23?,26-;11-,16-;2*11-,14?,16-;7-,12-;4-,8-/m1111111/s1
InChIKeyAPMMUEXOYQZQII-HKFKYMKXSA-N
MW2963.63 g/mol
LogP11.67
Rot. Bonds51

About CID 161081853

CID 161081853 (PubChem CID 161081853) has the molecular formula C125H123B4N17O38S14 and a molecular weight of 2963.63 g/mol.

Molecular Properties

Compound NameCID 161081853
PubChem CID161081853
Molecular FormulaC125H123B4N17O38S14
Molecular Weight2963.63 g/mol
Exact Mass2961.47
IUPAC Name—
SMILESC=CCOC(=O)C[C@@H]1C(=O)N2C(C(=O)NCc3ccc(OC)cc3C)C(Sc3ccncc3)=CS[C@H]12.C=CCOC(=O)C[C@@H]1C(=O)N2C(C(=O)O)C(Sc3ccncc3)=CS[C@H]12.C=CCOC(=O)C[C@@H]1C(=O)N2C(c3nnnn3Cc3ccc(OC)cc3C)C(Sc3ccncc3)=CS[C@H]12.[B]OC(=O)C1=C(OS(C)(=O)=O)CS[C@@H]2[C@H](C)C(=O)N12.[B]OC(=O)C1=C(OS(C)(=O)=O)CS[C@@H]2[C@H](CC(=O)OCC=C)C(=O)N12.[B]OC(=O)C1=C(Sc2ccncc2)CS[C@@H]2[C@H](CC(=O)OCC=C)C(=O)N12.[B]OC(=O)C1C(Sc2ccncc2)=CS[C@@H]2[C@H](CC(=O)OCC=C)C(=O)N12
InChIInChI=1S/C26H26N6O4S2.C26H27N3O5S2.2C17H15BN2O5S2.C17H16N2O5S2.C13H14BNO8S2.C9H10BNO6S2/c1-4-11-36-22(33)13-20-25(34)32-23(21(15-37-26(20)32)38-19-7-9-27-10-8-19)24-28-29-30-31(24)14-17-5-6-18(35-3)12-16(17)2;1-4-11-34-22(30)13-20-25(32)29-23(21(15-35-26(20)29)36-19-7-9-27-10-8-19)24(31)28-14-17-5-6-18(33-3)12-16(17)2;2*1-2-7-24-13(21)8-11-15(22)20-14(17(23)25-18)12(9-26-16(11)20)27-10-3-5-19-6-4-10;1-2-7-24-13(20)8-11-15(21)19-14(17(22)23)12(9-25-16(11)19)26-10-3-5-18-6-4-10;1-3-4-21-9(16)5-7-11(17)15-10(13(18)22-14)8(6-24-12(7)15)23-25(2,19)20;1-4-7(12)11-6(9(13)16-10)5(3-18-8(4)11)17-19(2,14)15/h4-10,12,15,20,23,26H,1,11,13-14H2,2-3H3;4-10,12,15,20,23,26H,1,11,13-14H2,2-3H3,(H,28,31);2-6,11,16H,1,7-9H2;2-6,9,11,14,16H,1,7-8H2;2-6,9,11,14,16H,1,7-8H2,(H,22,23);3,7,12H,1,4-6H2,2H3;4,8H,3H2,1-2H3/t2*20-,23?,26-;11-,16-;2*11-,14?,16-;7-,12-;4-,8-/m1111111/s1
InChIKeyAPMMUEXOYQZQII-HKFKYMKXSA-N
XLogP11.67
TPSA684.82 Ų
H-Bond Donors2
H-Bond Acceptors58
Rotatable Bonds51
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002963.63
LogP ≤ 511.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161081853?
The IUPAC name of CID 161081853 (CID 161081853) is not available.
What is the SMILES notation for CID 161081853?
The canonical SMILES for CID 161081853 is C=CCOC(=O)C[C@@H]1C(=O)N2C(C(=O)NCc3ccc(OC)cc3C)C(Sc3ccncc3)=CS[C@H]12.C=CCOC(=O)C[C@@H]1C(=O)N2C(C(=O)O)C(Sc3ccncc3)=CS[C@H]12.C=CCOC(=O)C[C@@H]1C(=O)N2C(c3nnnn3Cc3ccc(OC)cc3C)C(Sc3ccncc3)=CS[C@H]12.[B]OC(=O)C1=C(OS(C)(=O)=O)CS[C@@H]2[C@H](C)C(=O)N12.[B]OC(=O)C1=C(OS(C)(=O)=O)CS[C@@H]2[C@H](CC(=O)OCC=C)C(=O)N12.[B]OC(=O)C1=C(Sc2ccncc2)CS[C@@H]2[C@H](CC(=O)OCC=C)C(=O)N12.[B]OC(=O)C1C(Sc2ccncc2)=CS[C@@H]2[C@H](CC(=O)OCC=C)C(=O)N12.
What is the InChIKey of CID 161081853?
The InChIKey is APMMUEXOYQZQII-HKFKYMKXSA-N. The full InChI is InChI=1S/C26H26N6O4S2.C26H27N3O5S2.2C17H15BN2O5S2.C17H16N2O5S2.C13H14BNO8S2.C9H10BNO6S2/c1-4-11-36-22(33)13-20-25(34)32-23(21(15-37-26(20)32)38-19-7-9-27-10-8-19)24-28-29-30-31(24)14-17-5-6-18(35-3)12-16(17)2;1-4-11-34-22(30)13-20-25(32)29-23(21(15-35-26(20)29)36-19-7-9-27-10-8-19)24(31)28-14-17-5-6-18(33-3)12-16(17)2;2*1-2-7-24-13(21)8-11-15(22)20-14(17(23)25-18)12(9-26-16(11)20)27-10-3-5-19-6-4-10;1-2-7-24-13(20)8-11-15(21)19-14(17(22)23)12(9-25-16(11)19)26-10-3-5-18-6-4-10;1-3-4-21-9(16)5-7-11(17)15-10(13(18)22-14)8(6-24-12(7)15)23-25(2,19)20;1-4-7(12)11-6(9(13)16-10)5(3-18-8(4)11)17-19(2,14)15/h4-10,12,15,20,23,26H,1,11,13-14H2,2-3H3;4-10,12,15,20,23,26H,1,11,13-14H2,2-3H3,(H,28,31);2-6,11,16H,1,7-9H2;2-6,9,11,14,16H,1,7-8H2;2-6,9,11,14,16H,1,7-8H2,(H,22,23);3,7,12H,1,4-6H2,2H3;4,8H,3H2,1-2H3/t2*20-,23?,26-;11-,16-;2*11-,14?,16-;7-,12-;4-,8-/m1111111/s1.
What are the key properties of CID 161081853?
CID 161081853 has a molecular weight of 2963.63 g/mol, XLogP of 11.67, 51 rotatable bonds, 2 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161081853 is sourced from PubChem (CID 161081853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).