[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate

C83H138O10 — CID 87629436

IUPAC[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccc(O)cc3)c(OC(=O)CCCCCCCCCCCCCCCC)c(=O)c2c(OC(=O)CCCCCCCCCCCCCCCC)c1C(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C83H138O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-72(85)78-73(90-75(86)62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)69-74-79(82(78)92-76(87)63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80(89)83(81(91-74)70-65-67-71(84)68-66-70)93-77(88)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-69,84H,5-64H2,1-4H3
InChIKeyPNSOLKMVWKFYDR-UHFFFAOYSA-N
MW1296.01 g/mol
LogP26.55
Rot. Bonds65

About [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate

[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate (PubChem CID 87629436) has the molecular formula C83H138O10 and a molecular weight of 1296.01 g/mol. Its IUPAC name is [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate.

Molecular Properties

Compound Name[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate
PubChem CID87629436
Molecular FormulaC83H138O10
Molecular Weight1296.01 g/mol
Exact Mass1295.03
IUPAC Name[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccc(O)cc3)c(OC(=O)CCCCCCCCCCCCCCCC)c(=O)c2c(OC(=O)CCCCCCCCCCCCCCCC)c1C(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C83H138O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-72(85)78-73(90-75(86)62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)69-74-79(82(78)92-76(87)63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80(89)83(81(91-74)70-65-67-71(84)68-66-70)93-77(88)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-69,84H,5-64H2,1-4H3
InChIKeyPNSOLKMVWKFYDR-UHFFFAOYSA-N
XLogP26.55
TPSA146.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds65
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.01
LogP ≤ 526.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate?
The IUPAC name of [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate (CID 87629436) is [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate.
What is the SMILES notation for [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate?
The canonical SMILES for [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)Oc1cc2oc(-c3ccc(O)cc3)c(OC(=O)CCCCCCCCCCCCCCCC)c(=O)c2c(OC(=O)CCCCCCCCCCCCCCCC)c1C(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate?
The InChIKey is PNSOLKMVWKFYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H138O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-72(85)78-73(90-75(86)62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)69-74-79(82(78)92-76(87)63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)80(89)83(81(91-74)70-65-67-71(84)68-66-70)93-77(88)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h65-69,84H,5-64H2,1-4H3.
What are the key properties of [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate?
[6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate has a molecular weight of 1296.01 g/mol, XLogP of 26.55, 65 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-heptadecanoyl-3,5-di(heptadecanoyloxy)-2-(4-hydroxyphenyl)-4-oxochromen-7-yl] heptadecanoate is sourced from PubChem (CID 87629436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).