CID 162222790

C186H289B23N36O64 — CID 162222790

IUPAC—
SMILES[B][C@H]1CC(C#C)[C@@H](COC)O1.[B][C@H]1CC(CC#C)[C@@H](COC)O1.[B][C@H]1CC(Cc2cn(COC[C@H]3O[C@@H]([B])CC3OC)nn2)[C@@H](COC)O1.[B][C@H]1CC(OC)[C@@H](C#C)O1.[B][C@H]1CC(OC)[C@@H](CC#C)O1.[B][C@H]1CC(OC)[C@@H](COCC#C)O1.[B][C@H]1CC(OC)[C@@H](COCN=[N+]=[N-])O1.[B][C@H]1CC(OC)[C@@H](COCN=[N+]=[N-])O1.[B][C@H]1CC(OC)[C@@H](COCN=[N+]=[N-])O1.[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](Cc2cn(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1CC(OCC#C)[C@@H](COC)O1.[B][C@H]1CC(OCN=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1CC(OCN=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1CC(OCN=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1CC(OCc2cn(COC[C@H]3O[C@@H](C)CC3OC)nn2)[C@@H](COC)O1
InChIInChI=1S/C17H28BN3O6.C16H25B2N3O6.C16H25B2N3O5.3C15H23B2N3O5.2C9H13BO3.C9H13BO2.2C8H11BO2.6C7H12BN3O3.C7H9BO2/c1-11-4-13(23-3)16(26-11)9-24-10-21-6-12(19-20-21)7-25-14-5-17(18)27-15(14)8-22-2;1-22-7-13-12(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;1-22-7-13-10(4-15(17)25-13)3-11-6-21(20-19-11)9-24-8-14-12(23-2)5-16(18)26-14;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;2*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;1-3-4-12-6-8-7(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;3*1-12-5-2-7(8)14-6(5)3-13-4-10-11-9;3*1-12-3-6-5(2-7(8)14-6)13-4-10-11-9;1-3-5-6(9-2)4-7(8)10-5/h6,11,13-17H,4-5,7-10H2,1-3H3;5,11-16H,3-4,6-9H2,1-2H3;6,10,12-16H,3-5,7-9H2,1-2H3;5,9,11-15H,3-4,6-8H2,1-2H3;2*6,10-15H,3-5,7-8H2,1-2H3;2*1,7-9H,4-6H2,2H3;1,7-9H,4-6H2,2H3;2*1,6-8H,4-5H2,2H3;6*5-7H,2-4H2,1H3;1,5-7H,4H2,2H3/t11-,13?,14?,15+,16+,17+;11?,12?,13-,14-,15-,16-;10?,12?,13-,14-,15-,16-;9?,11?,12-,13-,14-,15-;2*10?,11?,12-,13-,14-,15-;3*7?,8-,9-;6?,7-,8-;6-,7?,8-;6*5?,6-,7-;5-,6?,7-/m011111111111111111/s1
InChIKeyQCOLANFJBDSYBO-ZTWGGBQNSA-N
MW4302.22 g/mol
LogP1.85
Rot. Bonds99

About CID 162222790

CID 162222790 (PubChem CID 162222790) has the molecular formula C186H289B23N36O64 and a molecular weight of 4302.22 g/mol.

Molecular Properties

Compound NameCID 162222790
PubChem CID162222790
Molecular FormulaC186H289B23N36O64
Molecular Weight4302.22 g/mol
Exact Mass4304.26
IUPAC Name—
SMILES[B][C@H]1CC(C#C)[C@@H](COC)O1.[B][C@H]1CC(CC#C)[C@@H](COC)O1.[B][C@H]1CC(Cc2cn(COC[C@H]3O[C@@H]([B])CC3OC)nn2)[C@@H](COC)O1.[B][C@H]1CC(OC)[C@@H](C#C)O1.[B][C@H]1CC(OC)[C@@H](CC#C)O1.[B][C@H]1CC(OC)[C@@H](COCC#C)O1.[B][C@H]1CC(OC)[C@@H](COCN=[N+]=[N-])O1.[B][C@H]1CC(OC)[C@@H](COCN=[N+]=[N-])O1.[B][C@H]1CC(OC)[C@@H](COCN=[N+]=[N-])O1.[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](Cc2cn(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1CC(OCC#C)[C@@H](COC)O1.[B][C@H]1CC(OCN=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1CC(OCN=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1CC(OCN=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1CC(OCc2cn(COC[C@H]3O[C@@H](C)CC3OC)nn2)[C@@H](COC)O1
InChIInChI=1S/C17H28BN3O6.C16H25B2N3O6.C16H25B2N3O5.3C15H23B2N3O5.2C9H13BO3.C9H13BO2.2C8H11BO2.6C7H12BN3O3.C7H9BO2/c1-11-4-13(23-3)16(26-11)9-24-10-21-6-12(19-20-21)7-25-14-5-17(18)27-15(14)8-22-2;1-22-7-13-12(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;1-22-7-13-10(4-15(17)25-13)3-11-6-21(20-19-11)9-24-8-14-12(23-2)5-16(18)26-14;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;2*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;1-3-4-12-6-8-7(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;3*1-12-5-2-7(8)14-6(5)3-13-4-10-11-9;3*1-12-3-6-5(2-7(8)14-6)13-4-10-11-9;1-3-5-6(9-2)4-7(8)10-5/h6,11,13-17H,4-5,7-10H2,1-3H3;5,11-16H,3-4,6-9H2,1-2H3;6,10,12-16H,3-5,7-9H2,1-2H3;5,9,11-15H,3-4,6-8H2,1-2H3;2*6,10-15H,3-5,7-8H2,1-2H3;2*1,7-9H,4-6H2,2H3;1,7-9H,4-6H2,2H3;2*1,6-8H,4-5H2,2H3;6*5-7H,2-4H2,1H3;1,5-7H,4H2,2H3/t11-,13?,14?,15+,16+,17+;11?,12?,13-,14-,15-,16-;10?,12?,13-,14-,15-,16-;9?,11?,12-,13-,14-,15-;2*10?,11?,12-,13-,14-,15-;3*7?,8-,9-;6?,7-,8-;6-,7?,8-;6*5?,6-,7-;5-,6?,7-/m011111111111111111/s1
InChIKeyQCOLANFJBDSYBO-ZTWGGBQNSA-N
XLogP1.85
TPSA1067.54 Ų
H-Bond Donors
H-Bond Acceptors88
Rotatable Bonds99
Heavy Atoms309
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004302.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1088

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Frequently Asked Questions

What is the IUPAC name of CID 162222790?
The IUPAC name of CID 162222790 (CID 162222790) is not available.
What is the SMILES notation for CID 162222790?
The canonical SMILES for CID 162222790 is [B][C@H]1CC(C#C)[C@@H](COC)O1.[B][C@H]1CC(CC#C)[C@@H](COC)O1.[B][C@H]1CC(Cc2cn(COC[C@H]3O[C@@H]([B])CC3OC)nn2)[C@@H](COC)O1.[B][C@H]1CC(OC)[C@@H](C#C)O1.[B][C@H]1CC(OC)[C@@H](CC#C)O1.[B][C@H]1CC(OC)[C@@H](COCC#C)O1.[B][C@H]1CC(OC)[C@@H](COCN=[N+]=[N-])O1.[B][C@H]1CC(OC)[C@@H](COCN=[N+]=[N-])O1.[B][C@H]1CC(OC)[C@@H](COCN=[N+]=[N-])O1.[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](Cc2cn(COC3C[C@H]([B])O[C@@H]3COC)nn2)O1.[B][C@H]1CC(OCC#C)[C@@H](COC)O1.[B][C@H]1CC(OCN=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1CC(OCN=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1CC(OCN=[N+]=[N-])[C@@H](COC)O1.[B][C@H]1CC(OCc2cn(COC[C@H]3O[C@@H](C)CC3OC)nn2)[C@@H](COC)O1.
What is the InChIKey of CID 162222790?
The InChIKey is QCOLANFJBDSYBO-ZTWGGBQNSA-N. The full InChI is InChI=1S/C17H28BN3O6.C16H25B2N3O6.C16H25B2N3O5.3C15H23B2N3O5.2C9H13BO3.C9H13BO2.2C8H11BO2.6C7H12BN3O3.C7H9BO2/c1-11-4-13(23-3)16(26-11)9-24-10-21-6-12(19-20-21)7-25-14-5-17(18)27-15(14)8-22-2;1-22-7-13-12(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;1-22-7-13-10(4-15(17)25-13)3-11-6-21(20-19-11)9-24-8-14-12(23-2)5-16(18)26-14;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;2*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;1-3-4-12-6-8-7(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;3*1-12-5-2-7(8)14-6(5)3-13-4-10-11-9;3*1-12-3-6-5(2-7(8)14-6)13-4-10-11-9;1-3-5-6(9-2)4-7(8)10-5/h6,11,13-17H,4-5,7-10H2,1-3H3;5,11-16H,3-4,6-9H2,1-2H3;6,10,12-16H,3-5,7-9H2,1-2H3;5,9,11-15H,3-4,6-8H2,1-2H3;2*6,10-15H,3-5,7-8H2,1-2H3;2*1,7-9H,4-6H2,2H3;1,7-9H,4-6H2,2H3;2*1,6-8H,4-5H2,2H3;6*5-7H,2-4H2,1H3;1,5-7H,4H2,2H3/t11-,13?,14?,15+,16+,17+;11?,12?,13-,14-,15-,16-;10?,12?,13-,14-,15-,16-;9?,11?,12-,13-,14-,15-;2*10?,11?,12-,13-,14-,15-;3*7?,8-,9-;6?,7-,8-;6-,7?,8-;6*5?,6-,7-;5-,6?,7-/m011111111111111111/s1.
What are the key properties of CID 162222790?
CID 162222790 has a molecular weight of 4302.22 g/mol, XLogP of 1.85, 99 rotatable bonds, 0 hydrogen bond donors, and 88 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162222790 is sourced from PubChem (CID 162222790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).