CID 160558299

C184H284B24N36O64 — CID 160558299

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(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(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](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
InChIInChI=1S/2C16H25B2N3O6.4C15H23B2N3O5.2C9H13BO3.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;2*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/h2*5,11-16H,3-4,6-9H2,1-2H3;2*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/t2*11?,12?,13-,14-,15-,16-;2*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-/m111111111111111111/s1
InChIKeyNKGHKNWHKPXRQH-WATDVOFTSA-N
MW4283.97 g/mol
LogP0.88
Rot. Bonds98

About CID 160558299

CID 160558299 (PubChem CID 160558299) has the molecular formula C184H284B24N36O64 and a molecular weight of 4283.97 g/mol.

Molecular Properties

Compound NameCID 160558299
PubChem CID160558299
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(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(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](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
InChIInChI=1S/2C16H25B2N3O6.4C15H23B2N3O5.2C9H13BO3.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;2*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/h2*5,11-16H,3-4,6-9H2,1-2H3;2*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/t2*11?,12?,13-,14-,15-,16-;2*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-/m111111111111111111/s1
InChIKeyNKGHKNWHKPXRQH-WATDVOFTSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1088

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Frequently Asked Questions

What is the IUPAC name of CID 160558299?
The IUPAC name of CID 160558299 (CID 160558299) is not available.
What is the SMILES notation for CID 160558299?
The canonical SMILES for CID 160558299 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(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(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](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.
What is the InChIKey of CID 160558299?
The InChIKey is NKGHKNWHKPXRQH-WATDVOFTSA-N. The full InChI is InChI=1S/2C16H25B2N3O6.4C15H23B2N3O5.2C9H13BO3.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;2*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/h2*5,11-16H,3-4,6-9H2,1-2H3;2*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/t2*11?,12?,13-,14-,15-,16-;2*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-/m111111111111111111/s1.
What are the key properties of CID 160558299?
CID 160558299 has a molecular weight of 4283.97 g/mol, XLogP of 0.88, 98 rotatable bonds, 0 hydrogen bond donors, and 88 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160558299 is sourced from PubChem (CID 160558299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).