CID 89038117

C48H52BBrO16 — CID 89038117

IUPAC—
SMILES[B]CCCCCC(=O)Oc1ccc2cc(C(C)C(=O)OCC(=O)OCC(=O)OCCOC(=O)COC(=O)COC(=O)C(C)c3ccc4cc(OC(=O)CCCCCBr)ccc4c3)ccc2c1
InChIInChI=1S/C48H52BBrO16/c1-31(33-11-13-37-25-39(17-15-35(37)23-33)65-41(51)9-5-3-7-19-49)47(57)63-29-45(55)61-27-43(53)59-21-22-60-44(54)28-62-46(56)30-64-48(58)32(2)34-12-14-38-26-40(18-16-36(38)24-34)66-42(52)10-6-4-8-20-50/h11-18,23-26,31-32H,3-10,19-22,27-30H2,1-2H3
InChIKeyHBERUVUABWEGTE-UHFFFAOYSA-N
MW975.64 g/mol
LogP7.07
Rot. Bonds27

About CID 89038117

CID 89038117 (PubChem CID 89038117) has the molecular formula C48H52BBrO16 and a molecular weight of 975.64 g/mol.

Molecular Properties

Compound NameCID 89038117
PubChem CID89038117
Molecular FormulaC48H52BBrO16
Molecular Weight975.64 g/mol
Exact Mass974.25
IUPAC Name—
SMILES[B]CCCCCC(=O)Oc1ccc2cc(C(C)C(=O)OCC(=O)OCC(=O)OCCOC(=O)COC(=O)COC(=O)C(C)c3ccc4cc(OC(=O)CCCCCBr)ccc4c3)ccc2c1
InChIInChI=1S/C48H52BBrO16/c1-31(33-11-13-37-25-39(17-15-35(37)23-33)65-41(51)9-5-3-7-19-49)47(57)63-29-45(55)61-27-43(53)59-21-22-60-44(54)28-62-46(56)30-64-48(58)32(2)34-12-14-38-26-40(18-16-36(38)24-34)66-42(52)10-6-4-8-20-50/h11-18,23-26,31-32H,3-10,19-22,27-30H2,1-2H3
InChIKeyHBERUVUABWEGTE-UHFFFAOYSA-N
XLogP7.07
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.64
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid
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2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
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[2-hexadecanoyloxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] hexadecanoate
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Frequently Asked Questions

What is the IUPAC name of CID 89038117?
The IUPAC name of CID 89038117 (CID 89038117) is not available.
What is the SMILES notation for CID 89038117?
The canonical SMILES for CID 89038117 is [B]CCCCCC(=O)Oc1ccc2cc(C(C)C(=O)OCC(=O)OCC(=O)OCCOC(=O)COC(=O)COC(=O)C(C)c3ccc4cc(OC(=O)CCCCCBr)ccc4c3)ccc2c1.
What is the InChIKey of CID 89038117?
The InChIKey is HBERUVUABWEGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52BBrO16/c1-31(33-11-13-37-25-39(17-15-35(37)23-33)65-41(51)9-5-3-7-19-49)47(57)63-29-45(55)61-27-43(53)59-21-22-60-44(54)28-62-46(56)30-64-48(58)32(2)34-12-14-38-26-40(18-16-36(38)24-34)66-42(52)10-6-4-8-20-50/h11-18,23-26,31-32H,3-10,19-22,27-30H2,1-2H3.
What are the key properties of CID 89038117?
CID 89038117 has a molecular weight of 975.64 g/mol, XLogP of 7.07, 27 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89038117 is sourced from PubChem (CID 89038117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).