CID 158421775

C65H88BN7NaO11 — CID 158421775

IUPAC—
SMILESC.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.C2H3BO2.4CH4.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;4*1H4;/q;;;;;-1;;;;;+1/b11-10+;10-9+;;;;;;;;;
InChIKeyKZSILECDDRVJQO-YNTNOIDXSA-N
MW1177.26 g/mol
LogP8.38
Rot. Bonds16

About CID 158421775

CID 158421775 (PubChem CID 158421775) has the molecular formula C65H88BN7NaO11 and a molecular weight of 1177.26 g/mol.

Molecular Properties

Compound NameCID 158421775
PubChem CID158421775
Molecular FormulaC65H88BN7NaO11
Molecular Weight1177.26 g/mol
Exact Mass1176.65
IUPAC Name—
SMILESC.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.C2H3BO2.4CH4.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;4*1H4;/q;;;;;-1;;;;;+1/b11-10+;10-9+;;;;;;;;;
InChIKeyKZSILECDDRVJQO-YNTNOIDXSA-N
XLogP8.38
TPSA261.21 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001177.26
LogP ≤ 58.38
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 158421775?
The IUPAC name of CID 158421775 (CID 158421775) is not available.
What is the SMILES notation for CID 158421775?
The canonical SMILES for CID 158421775 is 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 158421775?
The InChIKey is KZSILECDDRVJQO-YNTNOIDXSA-N. The full InChI is InChI=1S/C21H22N2O2.C20H21N3O2.C10H12N2.C4H6O4.C4H8O.C2H3BO2.4CH4.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;4*1H4;/q;;;;;-1;;;;;+1/b11-10+;10-9+;;;;;;;;;.
What are the key properties of CID 158421775?
CID 158421775 has a molecular weight of 1177.26 g/mol, XLogP of 8.38, 16 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158421775 is sourced from PubChem (CID 158421775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).