CID 174036531

C36H68BNO6 — CID 174036531

IUPAC—
SMILES[B][C@@H]1C[C@H](COC(C)C)C(OC(C)C)C1OCCCCCCNC(=O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H68BNO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-23-34(40)43-28-33(39)38-24-21-18-19-22-25-41-36-32(37)26-31(27-42-29(2)3)35(36)44-30(4)5/h29-32,35-36H,6-28H2,1-5H3,(H,38,39)/t31-,32-,35?,36?/m1/s1
InChIKeyCOFGHXOABXEPLO-AWRISDJRSA-N
MW621.75 g/mol
LogP8.27
Rot. Bonds29

About CID 174036531

CID 174036531 (PubChem CID 174036531) has the molecular formula C36H68BNO6 and a molecular weight of 621.75 g/mol.

Molecular Properties

Compound NameCID 174036531
PubChem CID174036531
Molecular FormulaC36H68BNO6
Molecular Weight621.75 g/mol
Exact Mass621.51
IUPAC Name—
SMILES[B][C@@H]1C[C@H](COC(C)C)C(OC(C)C)C1OCCCCCCNC(=O)COC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H68BNO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-23-34(40)43-28-33(39)38-24-21-18-19-22-25-41-36-32(37)26-31(27-42-29(2)3)35(36)44-30(4)5/h29-32,35-36H,6-28H2,1-5H3,(H,38,39)/t31-,32-,35?,36?/m1/s1
InChIKeyCOFGHXOABXEPLO-AWRISDJRSA-N
XLogP8.27
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174036531?
The IUPAC name of CID 174036531 (CID 174036531) is not available.
What is the SMILES notation for CID 174036531?
The canonical SMILES for CID 174036531 is [B][C@@H]1C[C@H](COC(C)C)C(OC(C)C)C1OCCCCCCNC(=O)COC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of CID 174036531?
The InChIKey is COFGHXOABXEPLO-AWRISDJRSA-N. The full InChI is InChI=1S/C36H68BNO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-20-23-34(40)43-28-33(39)38-24-21-18-19-22-25-41-36-32(37)26-31(27-42-29(2)3)35(36)44-30(4)5/h29-32,35-36H,6-28H2,1-5H3,(H,38,39)/t31-,32-,35?,36?/m1/s1.
What are the key properties of CID 174036531?
CID 174036531 has a molecular weight of 621.75 g/mol, XLogP of 8.27, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174036531 is sourced from PubChem (CID 174036531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).