CID 159111067

C61H72BN7NaO11 — CID 159111067

IUPAC—
SMILESC1CCOC1.CC(=O)OOC(C)=O.COC(=O)C=Cc1ccc(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.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;/q;;;;;-1;+1/b;10-9+;;;;;
InChIKeyKVVKIJCHOBYEJW-QKLCQXHQSA-N
MW1113.09 g/mol
LogP5.84
Rot. Bonds16

About CID 159111067

CID 159111067 (PubChem CID 159111067) has the molecular formula C61H72BN7NaO11 and a molecular weight of 1113.09 g/mol.

Molecular Properties

Compound NameCID 159111067
PubChem CID159111067
Molecular FormulaC61H72BN7NaO11
Molecular Weight1113.09 g/mol
Exact Mass1112.53
IUPAC Name—
SMILESC1CCOC1.CC(=O)OOC(C)=O.COC(=O)C=Cc1ccc(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.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;/q;;;;;-1;+1/b;10-9+;;;;;
InChIKeyKVVKIJCHOBYEJW-QKLCQXHQSA-N
XLogP5.84
TPSA261.21 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001113.09
LogP ≤ 55.84
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'}

Analyze CID 159111067 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159111067?
The IUPAC name of CID 159111067 (CID 159111067) is not available.
What is the SMILES notation for CID 159111067?
The canonical SMILES for CID 159111067 is C1CCOC1.CC(=O)OOC(C)=O.COC(=O)C=Cc1ccc(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 159111067?
The InChIKey is KVVKIJCHOBYEJW-QKLCQXHQSA-N. The full InChI is InChI=1S/C21H22N2O2.C20H21N3O2.C10H12N2.C4H6O4.C4H8O.C2H3BO2.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;/q;;;;;-1;+1/b;10-9+;;;;;.
What are the key properties of CID 159111067?
CID 159111067 has a molecular weight of 1113.09 g/mol, XLogP of 5.84, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159111067 is sourced from PubChem (CID 159111067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).