CID 158522129

C87H132B12N18O30 — CID 158522129

IUPAC—
SMILES[B][C@H]1CC(OC)[C@@H](COCc2cn(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1CC(OC)[C@@H](COCn2cc(C3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1CC(OC)[C@@H](Cc2cn(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1CC(OC)[C@@H](c2cn(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1CC(OCc2cn([C@H]3O[C@@H]([B])CC3OC)nn2)[C@@H](COC)O1.[B][C@H]1CC(c2cn([C@H]3O[C@@H]([B])CC3OC)nn2)[C@@H](COC)O1
InChIInChI=1S/C16H25B2N3O6.2C15H23B2N3O5.2C14H21B2N3O5.C13H19B2N3O4/c1-22-7-13-12(4-16(18)26-13)25-9-21-5-10(19-20-21)6-24-8-14-11(23-2)3-15(17)27-14;1-21-6-12-9(3-14(16)24-12)10-5-20(19-18-10)8-23-7-13-11(22-2)4-15(17)25-13;1-21-7-13-11(5-15(17)25-13)23-8-20-6-9(18-19-20)3-12-10(22-2)4-14(16)24-12;1-20-6-11-9(3-12(15)23-11)22-7-19-5-8(17-18-19)14-10(21-2)4-13(16)24-14;1-20-7-11-9(3-12(15)23-11)22-6-8-5-19(18-17-8)14-10(21-2)4-13(16)24-14;1-19-6-10-7(3-11(14)21-10)8-5-18(17-16-8)13-9(20-2)4-12(15)22-13/h5,11-16H,3-4,6-9H2,1-2H3;5,9,11-15H,3-4,6-8H2,1-2H3;6,10-15H,3-5,7-8H2,1-2H3;2*5,9-14H,3-4,6-7H2,1-2H3;5,7,9-13H,3-4,6H2,1-2H3/t11?,12?,13-,14-,15-,16-;9?,11?,12-,13-,14-,15-;10?,11?,12-,13-,14-,15-;9?,10?,11-,12-,13-,14-;9?,10?,11-,12-,13-,14+;7?,9?,10-,11-,12-,13+/m111111/s1
InChIKeyBMFQMGQRVMIVEA-CMRSYMJSSA-N
MW2039.85 g/mol
LogP-2.91
Rot. Bonds45

About CID 158522129

CID 158522129 (PubChem CID 158522129) has the molecular formula C87H132B12N18O30 and a molecular weight of 2039.85 g/mol.

Molecular Properties

Compound NameCID 158522129
PubChem CID158522129
Molecular FormulaC87H132B12N18O30
Molecular Weight2039.85 g/mol
Exact Mass2041.05
IUPAC Name—
SMILES[B][C@H]1CC(OC)[C@@H](COCc2cn(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1CC(OC)[C@@H](COCn2cc(C3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1CC(OC)[C@@H](Cc2cn(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1CC(OC)[C@@H](c2cn(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1CC(OCc2cn([C@H]3O[C@@H]([B])CC3OC)nn2)[C@@H](COC)O1.[B][C@H]1CC(c2cn([C@H]3O[C@@H]([B])CC3OC)nn2)[C@@H](COC)O1
InChIInChI=1S/C16H25B2N3O6.2C15H23B2N3O5.2C14H21B2N3O5.C13H19B2N3O4/c1-22-7-13-12(4-16(18)26-13)25-9-21-5-10(19-20-21)6-24-8-14-11(23-2)3-15(17)27-14;1-21-6-12-9(3-14(16)24-12)10-5-20(19-18-10)8-23-7-13-11(22-2)4-15(17)25-13;1-21-7-13-11(5-15(17)25-13)23-8-20-6-9(18-19-20)3-12-10(22-2)4-14(16)24-12;1-20-6-11-9(3-12(15)23-11)22-7-19-5-8(17-18-19)14-10(21-2)4-13(16)24-14;1-20-7-11-9(3-12(15)23-11)22-6-8-5-19(18-17-8)14-10(21-2)4-13(16)24-14;1-19-6-10-7(3-11(14)21-10)8-5-18(17-16-8)13-9(20-2)4-12(15)22-13/h5,11-16H,3-4,6-9H2,1-2H3;5,9,11-15H,3-4,6-8H2,1-2H3;6,10-15H,3-5,7-8H2,1-2H3;2*5,9-14H,3-4,6-7H2,1-2H3;5,7,9-13H,3-4,6H2,1-2H3/t11?,12?,13-,14-,15-,16-;9?,11?,12-,13-,14-,15-;10?,11?,12-,13-,14-,15-;9?,10?,11-,12-,13-,14-;9?,10?,11-,12-,13-,14+;7?,9?,10-,11-,12-,13+/m111111/s1
InChIKeyBMFQMGQRVMIVEA-CMRSYMJSSA-N
XLogP-2.91
TPSA461.16 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds45
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002039.85
LogP ≤ 5-2.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158522129?
The IUPAC name of CID 158522129 (CID 158522129) is not available.
What is the SMILES notation for CID 158522129?
The canonical SMILES for CID 158522129 is [B][C@H]1CC(OC)[C@@H](COCc2cn(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1CC(OC)[C@@H](COCn2cc(C3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1CC(OC)[C@@H](Cc2cn(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1CC(OC)[C@@H](c2cn(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1CC(OCc2cn([C@H]3O[C@@H]([B])CC3OC)nn2)[C@@H](COC)O1.[B][C@H]1CC(c2cn([C@H]3O[C@@H]([B])CC3OC)nn2)[C@@H](COC)O1.
What is the InChIKey of CID 158522129?
The InChIKey is BMFQMGQRVMIVEA-CMRSYMJSSA-N. The full InChI is InChI=1S/C16H25B2N3O6.2C15H23B2N3O5.2C14H21B2N3O5.C13H19B2N3O4/c1-22-7-13-12(4-16(18)26-13)25-9-21-5-10(19-20-21)6-24-8-14-11(23-2)3-15(17)27-14;1-21-6-12-9(3-14(16)24-12)10-5-20(19-18-10)8-23-7-13-11(22-2)4-15(17)25-13;1-21-7-13-11(5-15(17)25-13)23-8-20-6-9(18-19-20)3-12-10(22-2)4-14(16)24-12;1-20-6-11-9(3-12(15)23-11)22-7-19-5-8(17-18-19)14-10(21-2)4-13(16)24-14;1-20-7-11-9(3-12(15)23-11)22-6-8-5-19(18-17-8)14-10(21-2)4-13(16)24-14;1-19-6-10-7(3-11(14)21-10)8-5-18(17-16-8)13-9(20-2)4-12(15)22-13/h5,11-16H,3-4,6-9H2,1-2H3;5,9,11-15H,3-4,6-8H2,1-2H3;6,10-15H,3-5,7-8H2,1-2H3;2*5,9-14H,3-4,6-7H2,1-2H3;5,7,9-13H,3-4,6H2,1-2H3/t11?,12?,13-,14-,15-,16-;9?,11?,12-,13-,14-,15-;10?,11?,12-,13-,14-,15-;9?,10?,11-,12-,13-,14-;9?,10?,11-,12-,13-,14+;7?,9?,10-,11-,12-,13+/m111111/s1.
What are the key properties of CID 158522129?
CID 158522129 has a molecular weight of 2039.85 g/mol, XLogP of -2.91, 45 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158522129 is sourced from PubChem (CID 158522129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).