octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate

C86H154N2O10P2 — CID 19878533

IUPACoctadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP2OC(COCCOCC3CN(C(C)(C)C)P(Oc4c(C(C)(C)C)cc(CCC(=O)OCCCCCCCCCCCCCCCCCC)cc4C(C)(C)C)O3)CN2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C86H154N2O10P2/c1-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-57-93-77(89)55-53-69-61-73(81(3,4)5)79(74(62-69)82(6,7)8)97-99-87(85(15,16)17)65-71(95-99)67-91-59-60-92-68-72-66-88(86(18,19)20)100(96-72)98-80-75(83(9,10)11)63-70(64-76(80)84(12,13)14)54-56-78(90)94-58-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-2/h61-64,71-72H,21-60,65-68H2,1-20H3
InChIKeyUPUMPJBRBACSCS-UHFFFAOYSA-N
MW1438.13 g/mol
LogP25.29
Rot. Bonds51

About octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate

octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate (PubChem CID 19878533) has the molecular formula C86H154N2O10P2 and a molecular weight of 1438.13 g/mol. Its IUPAC name is octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate.

Molecular Properties

Compound Nameoctadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate
PubChem CID19878533
Molecular FormulaC86H154N2O10P2
Molecular Weight1438.13 g/mol
Exact Mass1437.11
IUPAC Nameoctadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP2OC(COCCOCC3CN(C(C)(C)C)P(Oc4c(C(C)(C)C)cc(CCC(=O)OCCCCCCCCCCCCCCCCCC)cc4C(C)(C)C)O3)CN2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C86H154N2O10P2/c1-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-57-93-77(89)55-53-69-61-73(81(3,4)5)79(74(62-69)82(6,7)8)97-99-87(85(15,16)17)65-71(95-99)67-91-59-60-92-68-72-66-88(86(18,19)20)100(96-72)98-80-75(83(9,10)11)63-70(64-76(80)84(12,13)14)54-56-78(90)94-58-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-2/h61-64,71-72H,21-60,65-68H2,1-20H3
InChIKeyUPUMPJBRBACSCS-UHFFFAOYSA-N
XLogP25.29
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds51
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001438.13
LogP ≤ 525.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate?
The IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate (CID 19878533) is octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate.
What is the SMILES notation for octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate?
The canonical SMILES for octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP2OC(COCCOCC3CN(C(C)(C)C)P(Oc4c(C(C)(C)C)cc(CCC(=O)OCCCCCCCCCCCCCCCCCC)cc4C(C)(C)C)O3)CN2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate?
The InChIKey is UPUMPJBRBACSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H154N2O10P2/c1-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-57-93-77(89)55-53-69-61-73(81(3,4)5)79(74(62-69)82(6,7)8)97-99-87(85(15,16)17)65-71(95-99)67-91-59-60-92-68-72-66-88(86(18,19)20)100(96-72)98-80-75(83(9,10)11)63-70(64-76(80)84(12,13)14)54-56-78(90)94-58-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-2/h61-64,71-72H,21-60,65-68H2,1-20H3.
What are the key properties of octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate?
octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate has a molecular weight of 1438.13 g/mol, XLogP of 25.29, 51 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-[3,5-ditert-butyl-4-[[3-tert-butyl-5-[2-[[3-tert-butyl-2-[2,6-ditert-butyl-4-(3-octadecoxy-3-oxopropyl)phenoxy]-1,3,2-oxazaphospholidin-5-yl]methoxy]ethoxymethyl]-1,3,2-oxazaphospholidin-2-yl]oxy]phenyl]propanoate is sourced from PubChem (CID 19878533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).