CID 172587590

C55H94BNO11 — CID 172587590

IUPAC—
SMILESCC.[B]N(CCCC(=O)OCC(COC(=C)CCC1CCCCC1)COC(=O)CCC1CCCCC1)CCCC(=O)OCC(COC(=O)CCC1CCCCC1)COC(=O)CCC1CCCCC1
InChIInChI=1S/C53H88BNO11.C2H6/c1-42(26-27-43-16-6-2-7-17-43)61-36-47(38-64-51(58)31-28-44-18-8-3-9-19-44)37-62-49(56)24-14-34-55(54)35-15-25-50(57)63-39-48(40-65-52(59)32-29-45-20-10-4-11-21-45)41-66-53(60)33-30-46-22-12-5-13-23-46;1-2/h43-48H,1-41H2;1-2H3
InChIKeyCWGNHXIQNHVWCF-UHFFFAOYSA-N
MW956.16 g/mol
LogP11.88
Rot. Bonds33

About CID 172587590

CID 172587590 (PubChem CID 172587590) has the molecular formula C55H94BNO11 and a molecular weight of 956.16 g/mol.

Molecular Properties

Compound NameCID 172587590
PubChem CID172587590
Molecular FormulaC55H94BNO11
Molecular Weight956.16 g/mol
Exact Mass955.69
IUPAC Name—
SMILESCC.[B]N(CCCC(=O)OCC(COC(=C)CCC1CCCCC1)COC(=O)CCC1CCCCC1)CCCC(=O)OCC(COC(=O)CCC1CCCCC1)COC(=O)CCC1CCCCC1
InChIInChI=1S/C53H88BNO11.C2H6/c1-42(26-27-43-16-6-2-7-17-43)61-36-47(38-64-51(58)31-28-44-18-8-3-9-19-44)37-62-49(56)24-14-34-55(54)35-15-25-50(57)63-39-48(40-65-52(59)32-29-45-20-10-4-11-21-45)41-66-53(60)33-30-46-22-12-5-13-23-46;1-2/h43-48H,1-41H2;1-2H3
InChIKeyCWGNHXIQNHVWCF-UHFFFAOYSA-N
XLogP11.88
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.16
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172587590?
The IUPAC name of CID 172587590 (CID 172587590) is not available.
What is the SMILES notation for CID 172587590?
The canonical SMILES for CID 172587590 is CC.[B]N(CCCC(=O)OCC(COC(=C)CCC1CCCCC1)COC(=O)CCC1CCCCC1)CCCC(=O)OCC(COC(=O)CCC1CCCCC1)COC(=O)CCC1CCCCC1.
What is the InChIKey of CID 172587590?
The InChIKey is CWGNHXIQNHVWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H88BNO11.C2H6/c1-42(26-27-43-16-6-2-7-17-43)61-36-47(38-64-51(58)31-28-44-18-8-3-9-19-44)37-62-49(56)24-14-34-55(54)35-15-25-50(57)63-39-48(40-65-52(59)32-29-45-20-10-4-11-21-45)41-66-53(60)33-30-46-22-12-5-13-23-46;1-2/h43-48H,1-41H2;1-2H3.
What are the key properties of CID 172587590?
CID 172587590 has a molecular weight of 956.16 g/mol, XLogP of 11.88, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172587590 is sourced from PubChem (CID 172587590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).