[7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate

C124H210O12 — CID 101334700

IUPAC[7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)c(=O)cc3)ccc2=O)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C124H210O12/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-99-129-117-105-111(106-118(130-100-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)121(117)133-103-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)123(127)135-115-97-93-109(91-95-113(115)125)110-92-96-114(126)116(98-94-110)136-124(128)112-107-119(131-101-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)122(134-104-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)120(108-112)132-102-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h91-98,105-108H,7-90,99-104H2,1-6H3
InChIKeyPOQSIRPSHUOELK-UHFFFAOYSA-N
MW1893.03 g/mol
LogP39.67
Rot. Bonds101

About [7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate

[7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate (PubChem CID 101334700) has the molecular formula C124H210O12 and a molecular weight of 1893.03 g/mol. Its IUPAC name is [7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate.

Molecular Properties

Compound Name[7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate
PubChem CID101334700
Molecular FormulaC124H210O12
Molecular Weight1893.03 g/mol
Exact Mass1891.58
IUPAC Name[7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)c(=O)cc3)ccc2=O)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C124H210O12/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-99-129-117-105-111(106-118(130-100-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)121(117)133-103-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)123(127)135-115-97-93-109(91-95-113(115)125)110-92-96-114(126)116(98-94-110)136-124(128)112-107-119(131-101-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)122(134-104-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)120(108-112)132-102-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h91-98,105-108H,7-90,99-104H2,1-6H3
InChIKeyPOQSIRPSHUOELK-UHFFFAOYSA-N
XLogP39.67
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds101
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001893.03
LogP ≤ 539.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate?
The IUPAC name of [7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate (CID 101334700) is [7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate.
What is the SMILES notation for [7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate?
The canonical SMILES for [7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate is CCCCCCCCCCCCCCCCOc1cc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)c(=O)cc3)ccc2=O)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.
What is the InChIKey of [7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate?
The InChIKey is POQSIRPSHUOELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H210O12/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-99-129-117-105-111(106-118(130-100-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)121(117)133-103-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)123(127)135-115-97-93-109(91-95-113(115)125)110-92-96-114(126)116(98-94-110)136-124(128)112-107-119(131-101-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)122(134-104-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)120(108-112)132-102-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h91-98,105-108H,7-90,99-104H2,1-6H3.
What are the key properties of [7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate?
[7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate has a molecular weight of 1893.03 g/mol, XLogP of 39.67, 101 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-4-[5-oxo-4-(3,4,5-trihexadecoxybenzoyl)oxycyclohepta-1,3,6-trien-1-yl]cyclohepta-1,3,5-trien-1-yl] 3,4,5-trihexadecoxybenzoate is sourced from PubChem (CID 101334700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).