CID 160791980

C114H172B16N24O34 — CID 160791980

IUPAC—
SMILES[B][C@H]1C[C@@H](Cc2cn(C[C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1.[B][C@H]1C[C@@H](Cn2cc(C[C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1.[B][C@H]1C[C@@H](OC)[C@@H](Cn2cc(CO[C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](Cn2cc([C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](OCc2cn([C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](c2cn(C[C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](c2cn([C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](n2cc(C[C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1
InChIInChI=1S/C15H23B2N3O5.2C15H23B2N3O4.C14H21B2N3O5.3C14H21B2N3O4.C13H19B2N3O4/c1-21-8-13-11(4-15(17)25-13)23-7-9-5-20(19-18-9)6-12-10(22-2)3-14(16)24-12;1-21-8-13-9(3-14(16)24-13)6-20-7-10(18-19-20)4-12-11(22-2)5-15(17)23-12;1-21-8-13-9(4-14(16)24-13)3-10-6-20(19-18-10)7-12-11(22-2)5-15(17)23-12;1-20-7-11-9(3-12(15)23-11)19-5-8(17-18-19)6-22-14-10(21-2)4-13(16)24-14;1-20-7-12-8(3-13(15)23-12)9-5-19(18-17-9)6-11-10(21-2)4-14(16)22-11;1-20-7-12-9(4-13(15)23-12)19-6-8(17-18-19)3-11-10(21-2)5-14(16)22-11;1-20-7-11-8(3-12(15)22-11)5-19-6-9(17-18-19)14-10(21-2)4-13(16)23-14;1-19-6-10-8(3-11(14)21-10)18-5-7(16-17-18)13-9(20-2)4-12(15)22-13/h5,10-15H,3-4,6-8H2,1-2H3;7,9,11-15H,3-6,8H2,1-2H3;6,9,11-15H,3-5,7-8H2,1-2H3;5,9-14H,3-4,6-7H2,1-2H3;5,8,10-14H,3-4,6-7H2,1-2H3;6,9-14H,3-5,7H2,1-2H3;6,8,10-14H,3-5,7H2,1-2H3;5,8-13H,3-4,6H2,1-2H3/t10-,11-,12-,13-,14-,15-;9-,11+,12+,13+,14+,15+;9-,11-,12-,13-,14-,15-;9-,10-,11-,12-,13-,14+;8-,10+,11+,12+,13+,14+;9-,10-,11-,12-,13-,14-;8-,10+,11+,12+,13+,14+;8-,9-,10-,11-,12-,13-/m10110101/s1
InChIKeyATBWEMOEMROVGB-URQPYNPKSA-N
MW2595.76 g/mol
LogP-3.06
Rot. Bonds52

About CID 160791980

CID 160791980 (PubChem CID 160791980) has the molecular formula C114H172B16N24O34 and a molecular weight of 2595.76 g/mol.

Molecular Properties

Compound NameCID 160791980
PubChem CID160791980
Molecular FormulaC114H172B16N24O34
Molecular Weight2595.76 g/mol
Exact Mass2597.40
IUPAC Name—
SMILES[B][C@H]1C[C@@H](Cc2cn(C[C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1.[B][C@H]1C[C@@H](Cn2cc(C[C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1.[B][C@H]1C[C@@H](OC)[C@@H](Cn2cc(CO[C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](Cn2cc([C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](OCc2cn([C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](c2cn(C[C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](c2cn([C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](n2cc(C[C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1
InChIInChI=1S/C15H23B2N3O5.2C15H23B2N3O4.C14H21B2N3O5.3C14H21B2N3O4.C13H19B2N3O4/c1-21-8-13-11(4-15(17)25-13)23-7-9-5-20(19-18-9)6-12-10(22-2)3-14(16)24-12;1-21-8-13-9(3-14(16)24-13)6-20-7-10(18-19-20)4-12-11(22-2)5-15(17)23-12;1-21-8-13-9(4-14(16)24-13)3-10-6-20(19-18-10)7-12-11(22-2)5-15(17)23-12;1-20-7-11-9(3-12(15)23-11)19-5-8(17-18-19)6-22-14-10(21-2)4-13(16)24-14;1-20-7-12-8(3-13(15)23-12)9-5-19(18-17-9)6-11-10(21-2)4-14(16)22-11;1-20-7-12-9(4-13(15)23-12)19-6-8(17-18-19)3-11-10(21-2)5-14(16)22-11;1-20-7-11-8(3-12(15)22-11)5-19-6-9(17-18-19)14-10(21-2)4-13(16)23-14;1-19-6-10-8(3-11(14)21-10)18-5-7(16-17-18)13-9(20-2)4-12(15)22-13/h5,10-15H,3-4,6-8H2,1-2H3;7,9,11-15H,3-6,8H2,1-2H3;6,9,11-15H,3-5,7-8H2,1-2H3;5,9-14H,3-4,6-7H2,1-2H3;5,8,10-14H,3-4,6-7H2,1-2H3;6,9-14H,3-5,7H2,1-2H3;6,8,10-14H,3-5,7H2,1-2H3;5,8-13H,3-4,6H2,1-2H3/t10-,11-,12-,13-,14-,15-;9-,11+,12+,13+,14+,15+;9-,11-,12-,13-,14-,15-;9-,10-,11-,12-,13-,14+;8-,10+,11+,12+,13+,14+;9-,10-,11-,12-,13-,14-;8-,10+,11+,12+,13+,14+;8-,9-,10-,11-,12-,13-/m10110101/s1
InChIKeyATBWEMOEMROVGB-URQPYNPKSA-N
XLogP-3.06
TPSA559.50 Ų
H-Bond Donors
H-Bond Acceptors58
Rotatable Bonds52
Heavy Atoms188
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002595.76
LogP ≤ 5-3.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1058

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Frequently Asked Questions

What is the IUPAC name of CID 160791980?
The IUPAC name of CID 160791980 (CID 160791980) is not available.
What is the SMILES notation for CID 160791980?
The canonical SMILES for CID 160791980 is [B][C@H]1C[C@@H](Cc2cn(C[C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1.[B][C@H]1C[C@@H](Cn2cc(C[C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1.[B][C@H]1C[C@@H](OC)[C@@H](Cn2cc(CO[C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](Cn2cc([C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](OCc2cn([C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](c2cn(C[C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](OC)[C@@H](c2cn([C@@H]3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1C[C@@H](n2cc(C[C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1.
What is the InChIKey of CID 160791980?
The InChIKey is ATBWEMOEMROVGB-URQPYNPKSA-N. The full InChI is InChI=1S/C15H23B2N3O5.2C15H23B2N3O4.C14H21B2N3O5.3C14H21B2N3O4.C13H19B2N3O4/c1-21-8-13-11(4-15(17)25-13)23-7-9-5-20(19-18-9)6-12-10(22-2)3-14(16)24-12;1-21-8-13-9(3-14(16)24-13)6-20-7-10(18-19-20)4-12-11(22-2)5-15(17)23-12;1-21-8-13-9(4-14(16)24-13)3-10-6-20(19-18-10)7-12-11(22-2)5-15(17)23-12;1-20-7-11-9(3-12(15)23-11)19-5-8(17-18-19)6-22-14-10(21-2)4-13(16)24-14;1-20-7-12-8(3-13(15)23-12)9-5-19(18-17-9)6-11-10(21-2)4-14(16)22-11;1-20-7-12-9(4-13(15)23-12)19-6-8(17-18-19)3-11-10(21-2)5-14(16)22-11;1-20-7-11-8(3-12(15)22-11)5-19-6-9(17-18-19)14-10(21-2)4-13(16)23-14;1-19-6-10-8(3-11(14)21-10)18-5-7(16-17-18)13-9(20-2)4-12(15)22-13/h5,10-15H,3-4,6-8H2,1-2H3;7,9,11-15H,3-6,8H2,1-2H3;6,9,11-15H,3-5,7-8H2,1-2H3;5,9-14H,3-4,6-7H2,1-2H3;5,8,10-14H,3-4,6-7H2,1-2H3;6,9-14H,3-5,7H2,1-2H3;6,8,10-14H,3-5,7H2,1-2H3;5,8-13H,3-4,6H2,1-2H3/t10-,11-,12-,13-,14-,15-;9-,11+,12+,13+,14+,15+;9-,11-,12-,13-,14-,15-;9-,10-,11-,12-,13-,14+;8-,10+,11+,12+,13+,14+;9-,10-,11-,12-,13-,14-;8-,10+,11+,12+,13+,14+;8-,9-,10-,11-,12-,13-/m10110101/s1.
What are the key properties of CID 160791980?
CID 160791980 has a molecular weight of 2595.76 g/mol, XLogP of -3.06, 52 rotatable bonds, 0 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160791980 is sourced from PubChem (CID 160791980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).