CID 158585366

C120H134B3BrF7IN22O19S — CID 158585366

IUPAC—
SMILESCB(O)O.CC(C)(C)OC(=O)N1CC[C@@H](n2c(Br)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(I)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)O)C1CC1.Cc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.O=CC(F)(F)F.O[B]Oc1ccc(Oc2cccc(F)c2)cc1.[B]=NS
InChIInChI=1S/C28H30FN5O3.C27H27BrFN5O3.C27H28FN5O3.C15H20IN5O2.C12H9BFO3.C8H13NO2.C2HF3O.CH5BO2.BHNS/c1-17-23(18-8-10-21(11-9-18)36-22-7-5-6-19(29)14-22)24-25(30)31-16-32-26(24)34(17)20-12-13-33(15-20)27(35)37-28(2,3)4;1-27(2,3)37-26(35)33-12-11-18(14-33)34-23(28)21(22-24(30)31-15-32-25(22)34)16-7-9-19(10-8-16)36-20-6-4-5-17(29)13-20;1-27(2,3)36-26(34)32-12-11-19(14-32)33-15-22(23-24(29)30-16-31-25(23)33)17-7-9-20(10-8-17)35-21-6-4-5-18(28)13-21;1-15(2,3)23-14(22)20-5-4-9(6-20)21-7-10(16)11-12(17)18-8-19-13(11)21;14-9-2-1-3-12(8-9)16-10-4-6-11(7-5-10)17-13-15;1-9(7-4-5-7)6-2-3-8(10)11;3-2(4,5)1-6;1-2(3)4;1-2-3/h5-11,14,16,20H,12-13,15H2,1-4H3,(H2,30,31,32);4-10,13,15,18H,11-12,14H2,1-3H3,(H2,30,31,32);4-10,13,15-16,19H,11-12,14H2,1-3H3,(H2,29,30,31);7-9H,4-6H2,1-3H3,(H2,17,18,19);1-8,15H;2-3,7H,4-6H2,1H3,(H,10,11);1H;3-4H,1H3;3H/b;;;;;3-2+;;;/t20-;18-;19-;9-;;;;;/m1111...../s1
InChIKeyUKDONQJLGNHAEM-GQZOBVQESA-N
MW2592.82 g/mol
LogP24.52
Rot. Bonds21

About CID 158585366

CID 158585366 (PubChem CID 158585366) has the molecular formula C120H134B3BrF7IN22O19S and a molecular weight of 2592.82 g/mol.

Molecular Properties

Compound NameCID 158585366
PubChem CID158585366
Molecular FormulaC120H134B3BrF7IN22O19S
Molecular Weight2592.82 g/mol
Exact Mass2590.83
IUPAC Name—
SMILESCB(O)O.CC(C)(C)OC(=O)N1CC[C@@H](n2c(Br)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(I)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)O)C1CC1.Cc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.O=CC(F)(F)F.O[B]Oc1ccc(Oc2cccc(F)c2)cc1.[B]=NS
InChIInChI=1S/C28H30FN5O3.C27H27BrFN5O3.C27H28FN5O3.C15H20IN5O2.C12H9BFO3.C8H13NO2.C2HF3O.CH5BO2.BHNS/c1-17-23(18-8-10-21(11-9-18)36-22-7-5-6-19(29)14-22)24-25(30)31-16-32-26(24)34(17)20-12-13-33(15-20)27(35)37-28(2,3)4;1-27(2,3)37-26(35)33-12-11-18(14-33)34-23(28)21(22-24(30)31-15-32-25(22)34)16-7-9-19(10-8-16)36-20-6-4-5-17(29)13-20;1-27(2,3)36-26(34)32-12-11-19(14-32)33-15-22(23-24(29)30-16-31-25(23)33)17-7-9-20(10-8-17)35-21-6-4-5-18(28)13-21;1-15(2,3)23-14(22)20-5-4-9(6-20)21-7-10(16)11-12(17)18-8-19-13(11)21;14-9-2-1-3-12(8-9)16-10-4-6-11(7-5-10)17-13-15;1-9(7-4-5-7)6-2-3-8(10)11;3-2(4,5)1-6;1-2(3)4;1-2-3/h5-11,14,16,20H,12-13,15H2,1-4H3,(H2,30,31,32);4-10,13,15,18H,11-12,14H2,1-3H3,(H2,30,31,32);4-10,13,15-16,19H,11-12,14H2,1-3H3,(H2,29,30,31);7-9H,4-6H2,1-3H3,(H2,17,18,19);1-8,15H;2-3,7H,4-6H2,1H3,(H,10,11);1H;3-4H,1H3;3H/b;;;;;3-2+;;;/t20-;18-;19-;9-;;;;;/m1111...../s1
InChIKeyUKDONQJLGNHAEM-GQZOBVQESA-N
XLogP24.52
TPSA521.89 Ų
H-Bond Donors9
H-Bond Acceptors37
Rotatable Bonds21
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002592.82
LogP ≤ 524.52
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 158585366?
The IUPAC name of CID 158585366 (CID 158585366) is not available.
What is the SMILES notation for CID 158585366?
The canonical SMILES for CID 158585366 is CB(O)O.CC(C)(C)OC(=O)N1CC[C@@H](n2c(Br)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(I)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)O)C1CC1.Cc1c(-c2ccc(Oc3cccc(F)c3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.O=CC(F)(F)F.O[B]Oc1ccc(Oc2cccc(F)c2)cc1.[B]=NS.
What is the InChIKey of CID 158585366?
The InChIKey is UKDONQJLGNHAEM-GQZOBVQESA-N. The full InChI is InChI=1S/C28H30FN5O3.C27H27BrFN5O3.C27H28FN5O3.C15H20IN5O2.C12H9BFO3.C8H13NO2.C2HF3O.CH5BO2.BHNS/c1-17-23(18-8-10-21(11-9-18)36-22-7-5-6-19(29)14-22)24-25(30)31-16-32-26(24)34(17)20-12-13-33(15-20)27(35)37-28(2,3)4;1-27(2,3)37-26(35)33-12-11-18(14-33)34-23(28)21(22-24(30)31-15-32-25(22)34)16-7-9-19(10-8-16)36-20-6-4-5-17(29)13-20;1-27(2,3)36-26(34)32-12-11-19(14-32)33-15-22(23-24(29)30-16-31-25(23)33)17-7-9-20(10-8-17)35-21-6-4-5-18(28)13-21;1-15(2,3)23-14(22)20-5-4-9(6-20)21-7-10(16)11-12(17)18-8-19-13(11)21;14-9-2-1-3-12(8-9)16-10-4-6-11(7-5-10)17-13-15;1-9(7-4-5-7)6-2-3-8(10)11;3-2(4,5)1-6;1-2(3)4;1-2-3/h5-11,14,16,20H,12-13,15H2,1-4H3,(H2,30,31,32);4-10,13,15,18H,11-12,14H2,1-3H3,(H2,30,31,32);4-10,13,15-16,19H,11-12,14H2,1-3H3,(H2,29,30,31);7-9H,4-6H2,1-3H3,(H2,17,18,19);1-8,15H;2-3,7H,4-6H2,1H3,(H,10,11);1H;3-4H,1H3;3H/b;;;;;3-2+;;;/t20-;18-;19-;9-;;;;;/m1111...../s1.
What are the key properties of CID 158585366?
CID 158585366 has a molecular weight of 2592.82 g/mol, XLogP of 24.52, 21 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158585366 is sourced from PubChem (CID 158585366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).