CID 158411859

C59H66BN6O9 — CID 158411859

IUPAC—
SMILESC.C.COc1cccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)c1.COc1cccc(C2NC(CO)Cc3c2[nH]c2ccccc32)c1.COc1cccc(C=O)c1.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.[B]
InChIInChI=1S/C19H18N2O3.C19H20N2O2.C11H12N2O2.C8H8O2.2CH4.B/c1-24-12-6-4-5-11(9-12)17-18-14(10-16(21-17)19(22)23)13-7-2-3-8-15(13)20-18;1-23-14-6-4-5-12(9-14)18-19-16(10-13(11-22)20-18)15-7-2-3-8-17(15)21-19;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-10-8-4-2-3-7(5-8)6-9;;;/h2-9,16-17,20-21H,10H2,1H3,(H,22,23);2-9,13,18,20-22H,10-11H2,1H3;1-4,6,9,13H,5,12H2,(H,14,15);2-6H,1H3;2*1H4;/t;;9-;;;;/m..0..../s1
InChIKeyLUGFROUXQBBJNS-COEBXYRCSA-N
MW1014.02 g/mol
LogP9.16
Rot. Bonds11

About CID 158411859

CID 158411859 (PubChem CID 158411859) has the molecular formula C59H66BN6O9 and a molecular weight of 1014.02 g/mol.

Molecular Properties

Compound NameCID 158411859
PubChem CID158411859
Molecular FormulaC59H66BN6O9
Molecular Weight1014.02 g/mol
Exact Mass1013.50
IUPAC Name—
SMILESC.C.COc1cccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)c1.COc1cccc(C2NC(CO)Cc3c2[nH]c2ccccc32)c1.COc1cccc(C=O)c1.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.[B]
InChIInChI=1S/C19H18N2O3.C19H20N2O2.C11H12N2O2.C8H8O2.2CH4.B/c1-24-12-6-4-5-11(9-12)17-18-14(10-16(21-17)19(22)23)13-7-2-3-8-15(13)20-18;1-23-14-6-4-5-12(9-14)18-19-16(10-13(11-22)20-18)15-7-2-3-8-17(15)21-19;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-10-8-4-2-3-7(5-8)6-9;;;/h2-9,16-17,20-21H,10H2,1H3,(H,22,23);2-9,13,18,20-22H,10-11H2,1H3;1-4,6,9,13H,5,12H2,(H,14,15);2-6H,1H3;2*1H4;/t;;9-;;;;/m..0..../s1
InChIKeyLUGFROUXQBBJNS-COEBXYRCSA-N
XLogP9.16
TPSA237.04 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.02
LogP ≤ 59.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158411859?
The IUPAC name of CID 158411859 (CID 158411859) is not available.
What is the SMILES notation for CID 158411859?
The canonical SMILES for CID 158411859 is C.C.COc1cccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)c1.COc1cccc(C2NC(CO)Cc3c2[nH]c2ccccc32)c1.COc1cccc(C=O)c1.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.[B].
What is the InChIKey of CID 158411859?
The InChIKey is LUGFROUXQBBJNS-COEBXYRCSA-N. The full InChI is InChI=1S/C19H18N2O3.C19H20N2O2.C11H12N2O2.C8H8O2.2CH4.B/c1-24-12-6-4-5-11(9-12)17-18-14(10-16(21-17)19(22)23)13-7-2-3-8-15(13)20-18;1-23-14-6-4-5-12(9-14)18-19-16(10-13(11-22)20-18)15-7-2-3-8-17(15)21-19;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-10-8-4-2-3-7(5-8)6-9;;;/h2-9,16-17,20-21H,10H2,1H3,(H,22,23);2-9,13,18,20-22H,10-11H2,1H3;1-4,6,9,13H,5,12H2,(H,14,15);2-6H,1H3;2*1H4;/t;;9-;;;;/m..0..../s1.
What are the key properties of CID 158411859?
CID 158411859 has a molecular weight of 1014.02 g/mol, XLogP of 9.16, 11 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158411859 is sourced from PubChem (CID 158411859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).