CID 159111066

C61H72BN7NaO11 — CID 159111066

IUPAC—
SMILESC1CCOC1.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.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/b11-10+;10-9+;;;;;
InChIKeyKVVKIJCHOBYEJW-LROQFSCPSA-N
MW1113.09 g/mol
LogP5.84
Rot. Bonds16

About CID 159111066

CID 159111066 (PubChem CID 159111066) has the molecular formula C61H72BN7NaO11 and a molecular weight of 1113.09 g/mol.

Molecular Properties

Compound NameCID 159111066
PubChem CID159111066
Molecular FormulaC61H72BN7NaO11
Molecular Weight1113.09 g/mol
Exact Mass1112.53
IUPAC Name—
SMILESC1CCOC1.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.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/b11-10+;10-9+;;;;;
InChIKeyKVVKIJCHOBYEJW-LROQFSCPSA-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'}

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Frequently Asked Questions

What is the IUPAC name of CID 159111066?
The IUPAC name of CID 159111066 (CID 159111066) is not available.
What is the SMILES notation for CID 159111066?
The canonical SMILES for CID 159111066 is 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 159111066?
The InChIKey is KVVKIJCHOBYEJW-LROQFSCPSA-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/b11-10+;10-9+;;;;;.
What are the key properties of CID 159111066?
CID 159111066 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 159111066 is sourced from PubChem (CID 159111066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).