CID 159158914

C184H284B24N36O64 — CID 159158914

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](COCn2cc(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(OC)[C@@H](c2cn(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
InChIInChI=1S/2C16H25B2N3O6.C16H25B2N3O5.2C15H23B2N3O5.C14H21B2N3O5.2C9H13BO3.C9H13BO2.2C8H11BO2.6C7H12BN3O3.C7H9BO2/c1-22-7-13-12(4-16(18)26-13)25-6-10-5-21(20-19-10)9-24-8-14-11(23-2)3-15(17)27-14;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;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;1-3-4-12-6-8-7(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/h2*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;6,10-15H,3-5,7-8H2,1-2H3;5,9-14H,3-4,6-7H2,1-2H3;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/t2*11?,12?,13-,14-,15-,16-;10?,12?,13-,14-,15-,16-;9?,11?,12-,13-,14-,15-;10?,11?,12-,13-,14-,15-;9?,10?,11-,12-,13-,14-;3*7?,8-,9-;6?,7-,8-;6-,7?,8-;6*5?,6-,7-;5-,6?,7-/m111111111111111111/s1
InChIKeyXRKHVOOQDBOLNO-IJQVVHNESA-N
MW4283.97 g/mol
LogP1.08
Rot. Bonds98

About CID 159158914

CID 159158914 (PubChem CID 159158914) has the molecular formula C184H284B24N36O64 and a molecular weight of 4283.97 g/mol.

Molecular Properties

Compound NameCID 159158914
PubChem CID159158914
Molecular FormulaC184H284B24N36O64
Molecular Weight4283.97 g/mol
Exact Mass4286.23
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](COCn2cc(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(OC)[C@@H](c2cn(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
InChIInChI=1S/2C16H25B2N3O6.C16H25B2N3O5.2C15H23B2N3O5.C14H21B2N3O5.2C9H13BO3.C9H13BO2.2C8H11BO2.6C7H12BN3O3.C7H9BO2/c1-22-7-13-12(4-16(18)26-13)25-6-10-5-21(20-19-10)9-24-8-14-11(23-2)3-15(17)27-14;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;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;1-3-4-12-6-8-7(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/h2*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;6,10-15H,3-5,7-8H2,1-2H3;5,9-14H,3-4,6-7H2,1-2H3;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/t2*11?,12?,13-,14-,15-,16-;10?,12?,13-,14-,15-,16-;9?,11?,12-,13-,14-,15-;10?,11?,12-,13-,14-,15-;9?,10?,11-,12-,13-,14-;3*7?,8-,9-;6?,7-,8-;6-,7?,8-;6*5?,6-,7-;5-,6?,7-/m111111111111111111/s1
InChIKeyXRKHVOOQDBOLNO-IJQVVHNESA-N
XLogP1.08
TPSA1067.54 Ų
H-Bond Donors
H-Bond Acceptors88
Rotatable Bonds98
Heavy Atoms308
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004283.97
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1088

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Frequently Asked Questions

What is the IUPAC name of CID 159158914?
The IUPAC name of CID 159158914 (CID 159158914) is not available.
What is the SMILES notation for CID 159158914?
The canonical SMILES for CID 159158914 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](COCn2cc(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(OC)[C@@H](c2cn(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.
What is the InChIKey of CID 159158914?
The InChIKey is XRKHVOOQDBOLNO-IJQVVHNESA-N. The full InChI is InChI=1S/2C16H25B2N3O6.C16H25B2N3O5.2C15H23B2N3O5.C14H21B2N3O5.2C9H13BO3.C9H13BO2.2C8H11BO2.6C7H12BN3O3.C7H9BO2/c1-22-7-13-12(4-16(18)26-13)25-6-10-5-21(20-19-10)9-24-8-14-11(23-2)3-15(17)27-14;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;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;1-3-4-12-6-8-7(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/h2*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;6,10-15H,3-5,7-8H2,1-2H3;5,9-14H,3-4,6-7H2,1-2H3;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/t2*11?,12?,13-,14-,15-,16-;10?,12?,13-,14-,15-,16-;9?,11?,12-,13-,14-,15-;10?,11?,12-,13-,14-,15-;9?,10?,11-,12-,13-,14-;3*7?,8-,9-;6?,7-,8-;6-,7?,8-;6*5?,6-,7-;5-,6?,7-/m111111111111111111/s1.
What are the key properties of CID 159158914?
CID 159158914 has a molecular weight of 4283.97 g/mol, XLogP of 1.08, 98 rotatable bonds, 0 hydrogen bond donors, and 88 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159158914 is sourced from PubChem (CID 159158914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).