CID 157104130

C74H111BNaO16 — CID 157104130

IUPAC—
SMILESCCCC(=O)C(CCCCCCCCC[C@@H]1c2ccc(OCOC)cc2OC[C@]1(C)c1ccc(OCOC)cc1)C(=O)OCC.CCCC(O)C(CCCCCCCCC[C@@H]1c2ccc(OCOC)cc2OC[C@]1(C)c1ccc(OCOC)cc1)C(=O)OCC.[B].[H-].[Na+]
InChIInChI=1S/C37H56O8.C37H54O8.B.Na.H/c2*1-6-15-34(38)32(36(39)42-7-2)16-13-11-9-8-10-12-14-17-33-31-23-22-30(45-27-41-5)24-35(31)43-25-37(33,3)28-18-20-29(21-19-28)44-26-40-4;;;/h18-24,32-34,38H,6-17,25-27H2,1-5H3;18-24,32-33H,6-17,25-27H2,1-5H3;;;/q;;;+1;-1/t32?,33-,34?,37-;32?,33-,37-;;;/m11.../s1
InChIKeyHGQLDGUWQBQGII-BSXWXVFOSA-N
MW1290.49 g/mol
LogP12.82
Rot. Bonds44

About CID 157104130

CID 157104130 (PubChem CID 157104130) has the molecular formula C74H111BNaO16 and a molecular weight of 1290.49 g/mol.

Molecular Properties

Compound NameCID 157104130
PubChem CID157104130
Molecular FormulaC74H111BNaO16
Molecular Weight1290.49 g/mol
Exact Mass1289.79
IUPAC Name—
SMILESCCCC(=O)C(CCCCCCCCC[C@@H]1c2ccc(OCOC)cc2OC[C@]1(C)c1ccc(OCOC)cc1)C(=O)OCC.CCCC(O)C(CCCCCCCCC[C@@H]1c2ccc(OCOC)cc2OC[C@]1(C)c1ccc(OCOC)cc1)C(=O)OCC.[B].[H-].[Na+]
InChIInChI=1S/C37H56O8.C37H54O8.B.Na.H/c2*1-6-15-34(38)32(36(39)42-7-2)16-13-11-9-8-10-12-14-17-33-31-23-22-30(45-27-41-5)24-35(31)43-25-37(33,3)28-18-20-29(21-19-28)44-26-40-4;;;/h18-24,32-34,38H,6-17,25-27H2,1-5H3;18-24,32-33H,6-17,25-27H2,1-5H3;;;/q;;;+1;-1/t32?,33-,34?,37-;32?,33-,37-;;;/m11.../s1
InChIKeyHGQLDGUWQBQGII-BSXWXVFOSA-N
XLogP12.82
TPSA182.20 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds44
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.49
LogP ≤ 512.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157104130?
The IUPAC name of CID 157104130 (CID 157104130) is not available.
What is the SMILES notation for CID 157104130?
The canonical SMILES for CID 157104130 is CCCC(=O)C(CCCCCCCCC[C@@H]1c2ccc(OCOC)cc2OC[C@]1(C)c1ccc(OCOC)cc1)C(=O)OCC.CCCC(O)C(CCCCCCCCC[C@@H]1c2ccc(OCOC)cc2OC[C@]1(C)c1ccc(OCOC)cc1)C(=O)OCC.[B].[H-].[Na+].
What is the InChIKey of CID 157104130?
The InChIKey is HGQLDGUWQBQGII-BSXWXVFOSA-N. The full InChI is InChI=1S/C37H56O8.C37H54O8.B.Na.H/c2*1-6-15-34(38)32(36(39)42-7-2)16-13-11-9-8-10-12-14-17-33-31-23-22-30(45-27-41-5)24-35(31)43-25-37(33,3)28-18-20-29(21-19-28)44-26-40-4;;;/h18-24,32-34,38H,6-17,25-27H2,1-5H3;18-24,32-33H,6-17,25-27H2,1-5H3;;;/q;;;+1;-1/t32?,33-,34?,37-;32?,33-,37-;;;/m11.../s1.
What are the key properties of CID 157104130?
CID 157104130 has a molecular weight of 1290.49 g/mol, XLogP of 12.82, 44 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157104130 is sourced from PubChem (CID 157104130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).