CID 159514833

C66H92BN7NaO11 — CID 159514833

IUPAC—
SMILESC.C.C.C.C.C1CCOC1.CC(=O)OOC(C)=O.COC(=O)/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1.NCCc1c[nH]c2ccccc12.O=C(/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1)NO.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C21H22N2O2.C20H21N3O2.C10H12N2.C4H6O4.C4H8O.C2H3BO2.5CH4.Na/c1-25-21(24)11-10-16-6-8-17(9-7-16)14-22-13-12-18-15-23-20-5-3-2-4-19(18)20;24-20(23-25)10-9-15-5-7-16(8-6-15)13-21-12-11-17-14-22-19-4-2-1-3-18(17)19;11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-3(5)7-8-4(2)6;1-2-4-5-3-1;1-2(4)5-3;;;;;;/h2-11,15,22-23H,12-14H2,1H3;1-10,14,21-22,25H,11-13H2,(H,23,24);1-4,7,12H,5-6,11H2;1-2H3;1-4H2;1H3;5*1H4;/q;;;;;-1;;;;;;+1/b11-10+;10-9+;;;;;;;;;;
InChIKeyOYEKRCATFOOFRA-WYWNLYBSSA-N
MW1193.30 g/mol
LogP9.02
Rot. Bonds16

About CID 159514833

CID 159514833 (PubChem CID 159514833) has the molecular formula C66H92BN7NaO11 and a molecular weight of 1193.30 g/mol.

Molecular Properties

Compound NameCID 159514833
PubChem CID159514833
Molecular FormulaC66H92BN7NaO11
Molecular Weight1193.30 g/mol
Exact Mass1192.68
IUPAC Name—
SMILESC.C.C.C.C.C1CCOC1.CC(=O)OOC(C)=O.COC(=O)/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1.NCCc1c[nH]c2ccccc12.O=C(/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1)NO.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C21H22N2O2.C20H21N3O2.C10H12N2.C4H6O4.C4H8O.C2H3BO2.5CH4.Na/c1-25-21(24)11-10-16-6-8-17(9-7-16)14-22-13-12-18-15-23-20-5-3-2-4-19(18)20;24-20(23-25)10-9-15-5-7-16(8-6-15)13-21-12-11-17-14-22-19-4-2-1-3-18(17)19;11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-3(5)7-8-4(2)6;1-2-4-5-3-1;1-2(4)5-3;;;;;;/h2-11,15,22-23H,12-14H2,1H3;1-10,14,21-22,25H,11-13H2,(H,23,24);1-4,7,12H,5-6,11H2;1-2H3;1-4H2;1H3;5*1H4;/q;;;;;-1;;;;;;+1/b11-10+;10-9+;;;;;;;;;;
InChIKeyOYEKRCATFOOFRA-WYWNLYBSSA-N
XLogP9.02
TPSA261.21 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001193.30
LogP ≤ 59.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159514833?
The IUPAC name of CID 159514833 (CID 159514833) is not available.
What is the SMILES notation for CID 159514833?
The canonical SMILES for CID 159514833 is C.C.C.C.C.C1CCOC1.CC(=O)OOC(C)=O.COC(=O)/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1.NCCc1c[nH]c2ccccc12.O=C(/C=C/c1ccc(CNCCc2c[nH]c3ccccc23)cc1)NO.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 159514833?
The InChIKey is OYEKRCATFOOFRA-WYWNLYBSSA-N. The full InChI is InChI=1S/C21H22N2O2.C20H21N3O2.C10H12N2.C4H6O4.C4H8O.C2H3BO2.5CH4.Na/c1-25-21(24)11-10-16-6-8-17(9-7-16)14-22-13-12-18-15-23-20-5-3-2-4-19(18)20;24-20(23-25)10-9-15-5-7-16(8-6-15)13-21-12-11-17-14-22-19-4-2-1-3-18(17)19;11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-3(5)7-8-4(2)6;1-2-4-5-3-1;1-2(4)5-3;;;;;;/h2-11,15,22-23H,12-14H2,1H3;1-10,14,21-22,25H,11-13H2,(H,23,24);1-4,7,12H,5-6,11H2;1-2H3;1-4H2;1H3;5*1H4;/q;;;;;-1;;;;;;+1/b11-10+;10-9+;;;;;;;;;;.
What are the key properties of CID 159514833?
CID 159514833 has a molecular weight of 1193.30 g/mol, XLogP of 9.02, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159514833 is sourced from PubChem (CID 159514833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).