CID 160683040

C171H258B24N36O52 — CID 160683040

IUPAC—
SMILES[B][C@H]1C[C@@H](C#C)[C@@H](COC)O1.[B][C@H]1C[C@@H](CC#C)[C@@H](COC)O1.[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(COC[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](N=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1C[C@@H](N=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1C[C@@H](N=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1C[C@@H](OC)[C@@H](C#C)O1.[B][C@H]1C[C@@H](OC)[C@@H](CC#C)O1.[B][C@H]1C[C@@H](OC)[C@@H](CN=[N+]=[N-])O1.[B][C@H]1C[C@@H](OC)[C@@H](COCC#C)O1.[B][C@H]1C[C@@H](OC)[C@@H](N=[N+]=[N-])O1.[B][C@H]1C[C@@H](OC)[C@@H](N=[N+]=[N-])O1.[B][C@H]1C[C@@H](OCC#C)[C@@H](COC)O1.[B][C@H]1C[C@@H](OCc2cn([C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1.[B][C@H]1C[C@@H](c2cn([C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)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/C16H25B2N3O5.2C15H23B2N3O4.C14H21B2N3O5.C14H21B2N3O4.C13H19B2N3O4.2C9H13BO3.C9H13BO2.2C8H11BO2.C7H9BO2.4C6H10BN3O2.2C5H8BN3O2/c1-22-8-13-10(3-15(17)25-13)5-21-6-11(19-20-21)7-24-9-14-12(23-2)4-16(18)26-14;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)22-6-8-5-19(18-17-8)14-10(21-2)4-13(16)24-14;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;1-19-6-10-7(3-11(14)21-10)8-5-18(17-16-8)13-9(20-2)4-12(15)22-13;1-3-4-12-6-8-7(11-2)5-9(10)13-8;1-3-4-12-7-5-9(10)13-8(7)6-11-2;1-3-4-7-5-9(10)12-8(7)6-11-2;1-3-6-4-8(9)11-7(6)5-10-2;1-3-4-6-7(10-2)5-8(9)11-6;1-3-5-6(9-2)4-7(8)10-5;3*1-11-3-5-4(9-10-8)2-6(7)12-5;1-11-4-2-6(7)12-5(4)3-9-10-8;2*1-10-3-2-4(6)11-5(3)8-9-7/h6,10,12-16H,3-5,7-9H2,1-2H3;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;6,9-14H,3-5,7H2,1-2H3;5,7,9-13H,3-4,6H2,1-2H3;2*1,7-9H,4-6H2,2H3;1,7-9H,4-6H2,2H3;2*1,6-8H,4-5H2,2H3;1,5-7H,4H2,2H3;4*4-6H,2-3H2,1H3;2*3-5H,2H2,1H3/t10-,12+,13+,14+,15+,16+;9-,11+,12+,13+,14+,15+;9-,11-,12-,13-,14-,15-;9-,10-,11-,12-,13-,14+;9-,10-,11-,12-,13-,14-;7-,9+,10+,11+,12+,13-;3*7-,8-,9-;2*6-,7-,8-;5-,6-,7-;4*4-,5-,6-;2*3-,4-,5+/m001110111111111111/s1
InChIKeyAETAWQHIHOGNBD-BUEVCSOOSA-N
MW3909.63 g/mol
LogP2.11
Rot. Bonds73

About CID 160683040

CID 160683040 (PubChem CID 160683040) has the molecular formula C171H258B24N36O52 and a molecular weight of 3909.63 g/mol.

Molecular Properties

Compound NameCID 160683040
PubChem CID160683040
Molecular FormulaC171H258B24N36O52
Molecular Weight3909.63 g/mol
Exact Mass3912.09
IUPAC Name—
SMILES[B][C@H]1C[C@@H](C#C)[C@@H](COC)O1.[B][C@H]1C[C@@H](CC#C)[C@@H](COC)O1.[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(COC[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](N=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1C[C@@H](N=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1C[C@@H](N=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1C[C@@H](OC)[C@@H](C#C)O1.[B][C@H]1C[C@@H](OC)[C@@H](CC#C)O1.[B][C@H]1C[C@@H](OC)[C@@H](CN=[N+]=[N-])O1.[B][C@H]1C[C@@H](OC)[C@@H](COCC#C)O1.[B][C@H]1C[C@@H](OC)[C@@H](N=[N+]=[N-])O1.[B][C@H]1C[C@@H](OC)[C@@H](N=[N+]=[N-])O1.[B][C@H]1C[C@@H](OCC#C)[C@@H](COC)O1.[B][C@H]1C[C@@H](OCc2cn([C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1.[B][C@H]1C[C@@H](c2cn([C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)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/C16H25B2N3O5.2C15H23B2N3O4.C14H21B2N3O5.C14H21B2N3O4.C13H19B2N3O4.2C9H13BO3.C9H13BO2.2C8H11BO2.C7H9BO2.4C6H10BN3O2.2C5H8BN3O2/c1-22-8-13-10(3-15(17)25-13)5-21-6-11(19-20-21)7-24-9-14-12(23-2)4-16(18)26-14;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)22-6-8-5-19(18-17-8)14-10(21-2)4-13(16)24-14;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;1-19-6-10-7(3-11(14)21-10)8-5-18(17-16-8)13-9(20-2)4-12(15)22-13;1-3-4-12-6-8-7(11-2)5-9(10)13-8;1-3-4-12-7-5-9(10)13-8(7)6-11-2;1-3-4-7-5-9(10)12-8(7)6-11-2;1-3-6-4-8(9)11-7(6)5-10-2;1-3-4-6-7(10-2)5-8(9)11-6;1-3-5-6(9-2)4-7(8)10-5;3*1-11-3-5-4(9-10-8)2-6(7)12-5;1-11-4-2-6(7)12-5(4)3-9-10-8;2*1-10-3-2-4(6)11-5(3)8-9-7/h6,10,12-16H,3-5,7-9H2,1-2H3;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;6,9-14H,3-5,7H2,1-2H3;5,7,9-13H,3-4,6H2,1-2H3;2*1,7-9H,4-6H2,2H3;1,7-9H,4-6H2,2H3;2*1,6-8H,4-5H2,2H3;1,5-7H,4H2,2H3;4*4-6H,2-3H2,1H3;2*3-5H,2H2,1H3/t10-,12+,13+,14+,15+,16+;9-,11+,12+,13+,14+,15+;9-,11-,12-,13-,14-,15-;9-,10-,11-,12-,13-,14+;9-,10-,11-,12-,13-,14-;7-,9+,10+,11+,12+,13-;3*7-,8-,9-;2*6-,7-,8-;5-,6-,7-;4*4-,5-,6-;2*3-,4-,5+/m001110111111111111/s1
InChIKeyAETAWQHIHOGNBD-BUEVCSOOSA-N
XLogP2.11
TPSA956.78 Ų
H-Bond Donors
H-Bond Acceptors76
Rotatable Bonds73
Heavy Atoms283
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003909.63
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1076

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Frequently Asked Questions

What is the IUPAC name of CID 160683040?
The IUPAC name of CID 160683040 (CID 160683040) is not available.
What is the SMILES notation for CID 160683040?
The canonical SMILES for CID 160683040 is [B][C@H]1C[C@@H](C#C)[C@@H](COC)O1.[B][C@H]1C[C@@H](CC#C)[C@@H](COC)O1.[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(COC[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](N=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1C[C@@H](N=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1C[C@@H](N=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1C[C@@H](OC)[C@@H](C#C)O1.[B][C@H]1C[C@@H](OC)[C@@H](CC#C)O1.[B][C@H]1C[C@@H](OC)[C@@H](CN=[N+]=[N-])O1.[B][C@H]1C[C@@H](OC)[C@@H](COCC#C)O1.[B][C@H]1C[C@@H](OC)[C@@H](N=[N+]=[N-])O1.[B][C@H]1C[C@@H](OC)[C@@H](N=[N+]=[N-])O1.[B][C@H]1C[C@@H](OCC#C)[C@@H](COC)O1.[B][C@H]1C[C@@H](OCc2cn([C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)O1.[B][C@H]1C[C@@H](c2cn([C@H]3O[C@@H]([B])C[C@H]3OC)nn2)[C@@H](COC)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 160683040?
The InChIKey is AETAWQHIHOGNBD-BUEVCSOOSA-N. The full InChI is InChI=1S/C16H25B2N3O5.2C15H23B2N3O4.C14H21B2N3O5.C14H21B2N3O4.C13H19B2N3O4.2C9H13BO3.C9H13BO2.2C8H11BO2.C7H9BO2.4C6H10BN3O2.2C5H8BN3O2/c1-22-8-13-10(3-15(17)25-13)5-21-6-11(19-20-21)7-24-9-14-12(23-2)4-16(18)26-14;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)22-6-8-5-19(18-17-8)14-10(21-2)4-13(16)24-14;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;1-19-6-10-7(3-11(14)21-10)8-5-18(17-16-8)13-9(20-2)4-12(15)22-13;1-3-4-12-6-8-7(11-2)5-9(10)13-8;1-3-4-12-7-5-9(10)13-8(7)6-11-2;1-3-4-7-5-9(10)12-8(7)6-11-2;1-3-6-4-8(9)11-7(6)5-10-2;1-3-4-6-7(10-2)5-8(9)11-6;1-3-5-6(9-2)4-7(8)10-5;3*1-11-3-5-4(9-10-8)2-6(7)12-5;1-11-4-2-6(7)12-5(4)3-9-10-8;2*1-10-3-2-4(6)11-5(3)8-9-7/h6,10,12-16H,3-5,7-9H2,1-2H3;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;6,9-14H,3-5,7H2,1-2H3;5,7,9-13H,3-4,6H2,1-2H3;2*1,7-9H,4-6H2,2H3;1,7-9H,4-6H2,2H3;2*1,6-8H,4-5H2,2H3;1,5-7H,4H2,2H3;4*4-6H,2-3H2,1H3;2*3-5H,2H2,1H3/t10-,12+,13+,14+,15+,16+;9-,11+,12+,13+,14+,15+;9-,11-,12-,13-,14-,15-;9-,10-,11-,12-,13-,14+;9-,10-,11-,12-,13-,14-;7-,9+,10+,11+,12+,13-;3*7-,8-,9-;2*6-,7-,8-;5-,6-,7-;4*4-,5-,6-;2*3-,4-,5+/m001110111111111111/s1.
What are the key properties of CID 160683040?
CID 160683040 has a molecular weight of 3909.63 g/mol, XLogP of 2.11, 73 rotatable bonds, 0 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160683040 is sourced from PubChem (CID 160683040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).