CID 157408517

C91H119BN25O17 — CID 157408517

IUPAC—
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)Cc3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)O.COc1cc(-n2c(=O)n([C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n([C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n([C@@H]3CCNC3)c3ncnc(N)c32)ccc1C.COc1cc(O[B]O)ccc1C
InChIInChI=1S/C23H29N7O3.C22H28N6O4.C17H20N6O2.C15H21N5O3.C8H10BO3.C6H11NO2/c1-15-7-8-16(12-18(15)33-4)29-20-21(24)25-14-26-22(20)30(23(29)32)17-9-11-28(13-17)19(31)6-5-10-27(2)3;1-13-6-7-14(10-16(13)31-5)27-17-18(23)24-12-25-19(17)28(20(27)29)15-8-9-26(11-15)21(30)32-22(2,3)4;1-10-3-4-11(7-13(10)25-2)22-14-15(18)20-9-21-16(14)23(17(22)24)12-5-6-19-8-12;1-15(2,3)23-14(22)19-5-4-9(7-19)20-11(21)6-10-12(16)17-8-18-13(10)20;1-6-3-4-7(12-9-10)5-8(6)11-2;1-7(2)5-3-4-6(8)9/h5-8,12,14,17H,9-11,13H2,1-4H3,(H2,24,25,26);6-7,10,12,15H,8-9,11H2,1-5H3,(H2,23,24,25);3-4,7,9,12,19H,5-6,8H2,1-2H3,(H2,18,20,21);8-9H,4-7H2,1-3H3,(H2,16,17,18);3-5,10H,1-2H3;3-4H,5H2,1-2H3,(H,8,9)/b6-5+;;;;;4-3+/t17-;15-;12-;9-;;/m1111../s1
InChIKeyYPRAYGHIYNRYSY-WPBAZTINSA-N
MW1845.92 g/mol
LogP7.11
Rot. Bonds19

About CID 157408517

CID 157408517 (PubChem CID 157408517) has the molecular formula C91H119BN25O17 and a molecular weight of 1845.92 g/mol.

Molecular Properties

Compound NameCID 157408517
PubChem CID157408517
Molecular FormulaC91H119BN25O17
Molecular Weight1845.92 g/mol
Exact Mass1844.93
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)Cc3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)O.COc1cc(-n2c(=O)n([C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n([C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n([C@@H]3CCNC3)c3ncnc(N)c32)ccc1C.COc1cc(O[B]O)ccc1C
InChIInChI=1S/C23H29N7O3.C22H28N6O4.C17H20N6O2.C15H21N5O3.C8H10BO3.C6H11NO2/c1-15-7-8-16(12-18(15)33-4)29-20-21(24)25-14-26-22(20)30(23(29)32)17-9-11-28(13-17)19(31)6-5-10-27(2)3;1-13-6-7-14(10-16(13)31-5)27-17-18(23)24-12-25-19(17)28(20(27)29)15-8-9-26(11-15)21(30)32-22(2,3)4;1-10-3-4-11(7-13(10)25-2)22-14-15(18)20-9-21-16(14)23(17(22)24)12-5-6-19-8-12;1-15(2,3)23-14(22)19-5-4-9(7-19)20-11(21)6-10-12(16)17-8-18-13(10)20;1-6-3-4-7(12-9-10)5-8(6)11-2;1-7(2)5-3-4-6(8)9/h5-8,12,14,17H,9-11,13H2,1-4H3,(H2,24,25,26);6-7,10,12,15H,8-9,11H2,1-5H3,(H2,23,24,25);3-4,7,9,12,19H,5-6,8H2,1-2H3,(H2,18,20,21);8-9H,4-7H2,1-3H3,(H2,16,17,18);3-5,10H,1-2H3;3-4H,5H2,1-2H3,(H,8,9)/b6-5+;;;;;4-3+/t17-;15-;12-;9-;;/m1111../s1
InChIKeyYPRAYGHIYNRYSY-WPBAZTINSA-N
XLogP7.11
TPSA509.88 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds19
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001845.92
LogP ≤ 57.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157408517?
The IUPAC name of CID 157408517 (CID 157408517) is not available.
What is the SMILES notation for CID 157408517?
The canonical SMILES for CID 157408517 is CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)Cc3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)O.COc1cc(-n2c(=O)n([C@@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n([C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3ncnc(N)c32)ccc1C.COc1cc(-n2c(=O)n([C@@H]3CCNC3)c3ncnc(N)c32)ccc1C.COc1cc(O[B]O)ccc1C.
What is the InChIKey of CID 157408517?
The InChIKey is YPRAYGHIYNRYSY-WPBAZTINSA-N. The full InChI is InChI=1S/C23H29N7O3.C22H28N6O4.C17H20N6O2.C15H21N5O3.C8H10BO3.C6H11NO2/c1-15-7-8-16(12-18(15)33-4)29-20-21(24)25-14-26-22(20)30(23(29)32)17-9-11-28(13-17)19(31)6-5-10-27(2)3;1-13-6-7-14(10-16(13)31-5)27-17-18(23)24-12-25-19(17)28(20(27)29)15-8-9-26(11-15)21(30)32-22(2,3)4;1-10-3-4-11(7-13(10)25-2)22-14-15(18)20-9-21-16(14)23(17(22)24)12-5-6-19-8-12;1-15(2,3)23-14(22)19-5-4-9(7-19)20-11(21)6-10-12(16)17-8-18-13(10)20;1-6-3-4-7(12-9-10)5-8(6)11-2;1-7(2)5-3-4-6(8)9/h5-8,12,14,17H,9-11,13H2,1-4H3,(H2,24,25,26);6-7,10,12,15H,8-9,11H2,1-5H3,(H2,23,24,25);3-4,7,9,12,19H,5-6,8H2,1-2H3,(H2,18,20,21);8-9H,4-7H2,1-3H3,(H2,16,17,18);3-5,10H,1-2H3;3-4H,5H2,1-2H3,(H,8,9)/b6-5+;;;;;4-3+/t17-;15-;12-;9-;;/m1111../s1.
What are the key properties of CID 157408517?
CID 157408517 has a molecular weight of 1845.92 g/mol, XLogP of 7.11, 19 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157408517 is sourced from PubChem (CID 157408517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).