[(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate

C45H77NO6 — CID 58070025

IUPAC[(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)OC1CCCCCCCC/C=C\C/C=C\CCCCC(=O)OCCOC(=O)CCCC/C=C\C/C=C\CCCCCCCC1
InChIInChI=1S/C45H77NO6/c1-46(2)39-33-38-45(49)52-42-34-29-25-21-17-13-9-5-3-7-11-15-19-23-27-31-36-43(47)50-40-41-51-44(48)37-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-35-42/h3-4,7-8,15-16,19-20,42H,5-6,9-14,17-18,21-41H2,1-2H3/b7-3-,8-4-,19-15-,20-16-
InChIKeyVOMZAVZDWVZPPU-MLJPWCPISA-N
MW728.11 g/mol
LogP11.71
Rot. Bonds5

About [(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate

[(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate (PubChem CID 58070025) has the molecular formula C45H77NO6 and a molecular weight of 728.11 g/mol. Its IUPAC name is [(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate
PubChem CID58070025
Molecular FormulaC45H77NO6
Molecular Weight728.11 g/mol
Exact Mass727.58
IUPAC Name[(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate
SMILESCN(C)CCCC(=O)OC1CCCCCCCC/C=C\C/C=C\CCCCC(=O)OCCOC(=O)CCCC/C=C\C/C=C\CCCCCCCC1
InChIInChI=1S/C45H77NO6/c1-46(2)39-33-38-45(49)52-42-34-29-25-21-17-13-9-5-3-7-11-15-19-23-27-31-36-43(47)50-40-41-51-44(48)37-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-35-42/h3-4,7-8,15-16,19-20,42H,5-6,9-14,17-18,21-41H2,1-2H3/b7-3-,8-4-,19-15-,20-16-
InChIKeyVOMZAVZDWVZPPU-MLJPWCPISA-N
XLogP11.71
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.11
LogP ≤ 511.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate (CID 58070025) is [(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate is CN(C)CCCC(=O)OC1CCCCCCCC/C=C\C/C=C\CCCCC(=O)OCCOC(=O)CCCC/C=C\C/C=C\CCCCCCCC1.
What is the InChIKey of [(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate?
The InChIKey is VOMZAVZDWVZPPU-MLJPWCPISA-N. The full InChI is InChI=1S/C45H77NO6/c1-46(2)39-33-38-45(49)52-42-34-29-25-21-17-13-9-5-3-7-11-15-19-23-27-31-36-43(47)50-40-41-51-44(48)37-32-28-24-20-16-12-8-4-6-10-14-18-22-26-30-35-42/h3-4,7-8,15-16,19-20,42H,5-6,9-14,17-18,21-41H2,1-2H3/b7-3-,8-4-,19-15-,20-16-.
What are the key properties of [(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate?
[(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate has a molecular weight of 728.11 g/mol, XLogP of 11.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(10Z,13Z,32Z,35Z)-5,41-dioxo-1,4-dioxacyclohentetraconta-10,13,32,35-tetraen-23-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 58070025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).