[2-acetyloxy-3-[hydroxy-[2-[2-[2-[2-[2-[2-[4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylphenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxypropyl] acetate

C43H55N2O16P — CID 134259652

About [2-acetyloxy-3-[hydroxy-[2-[2-[2-[2-[2-[2-[4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylphenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxypropyl] acetate

[2-acetyloxy-3-[hydroxy-[2-[2-[2-[2-[2-[2-[4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylphenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxypropyl] acetate (PubChem CID 134259652) has the molecular formula C43H55N2O16P and a molecular weight of 886.88 g/mol. Its IUPAC name is [2-acetyloxy-3-[hydroxy-[2-[2-[2-[2-[2-[2-[4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylphenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxypropyl] acetate.

Molecular Properties

• Compound Name: [2-acetyloxy-3-[hydroxy-[2-[2-[2-[2-[2-[2-[4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylphenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxypropyl] acetate
• PubChem CID: 134259652
• Molecular Formula: C43H55N2O16P
• Molecular Weight: 886.88 g/mol
• Exact Mass: 886.33
• IUPAC Name: [2-acetyloxy-3-[hydroxy-[2-[2-[2-[2-[2-[2-[4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylphenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxypropyl] acetate
• SMILES: CC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCOCC(=O)NCCOCCOCCOc1ccc(/C=C/c2ccc(/C=C/c3ccc(O)cc3)cc2C)cc1)OC(C)=O
• InChI: InChI=1S/C43H55N2O16P/c1-32-28-37(5-4-35-8-14-39(48)15-9-35)7-13-38(32)12-6-36-10-16-40(17-11-36)56-26-24-54-23-22-53-20-18-44-42(49)31-55-25-27-57-43(50)45-19-21-59-62(51,52)60-30-41(61-34(3)47)29-58-33(2)46/h4-17,28,41,48H,18-27,29-31H2,1-3H3,(H,44,49)(H,45,50)(H,51,52)/b5-4+,12-6+
• InChIKey: RDOJTDATQAHWLT-ICLXBRQCSA-N
• XLogP: 4.94
• TPSA: 232.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.88
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[hydroxy-[2-[2-[2-[2-[2-[2-[4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylphenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxypropyl] acetate?

The IUPAC name of [2-acetyloxy-3-[hydroxy-[2-[2-[2-[2-[2-[2-[4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylphenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxypropyl] acetate (CID 134259652) is [2-acetyloxy-3-[hydroxy-[2-[2-[2-[2-[2-[2-[4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylphenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxypropyl] acetate.

What is the SMILES notation for [2-acetyloxy-3-[hydroxy-[2-[2-[2-[2-[2-[2-[4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylphenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxypropyl] acetate?

The canonical SMILES for [2-acetyloxy-3-[hydroxy-[2-[2-[2-[2-[2-[2-[4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylphenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxypropyl] acetate is CC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCOCC(=O)NCCOCCOCCOc1ccc(/C=C/c2ccc(/C=C/c3ccc(O)cc3)cc2C)cc1)OC(C)=O.

What is the InChIKey of [2-acetyloxy-3-[hydroxy-[2-[2-[2-[2-[2-[2-[4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylphenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxypropyl] acetate?

The InChIKey is RDOJTDATQAHWLT-ICLXBRQCSA-N. The full InChI is InChI=1S/C43H55N2O16P/c1-32-28-37(5-4-35-8-14-39(48)15-9-35)7-13-38(32)12-6-36-10-16-40(17-11-36)56-26-24-54-23-22-53-20-18-44-42(49)31-55-25-27-57-43(50)45-19-21-59-62(51,52)60-30-41(61-34(3)47)29-58-33(2)46/h4-17,28,41,48H,18-27,29-31H2,1-3H3,(H,44,49)(H,45,50)(H,51,52)/b5-4+,12-6+.

What are the key properties of [2-acetyloxy-3-[hydroxy-[2-[2-[2-[2-[2-[2-[4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylphenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxypropyl] acetate?

[2-acetyloxy-3-[hydroxy-[2-[2-[2-[2-[2-[2-[4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylphenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxypropyl] acetate has a molecular weight of 886.88 g/mol, XLogP of 4.94, 29 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyloxy-3-[hydroxy-[2-[2-[2-[2-[2-[2-[4-[(E)-2-[4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylphenyl]ethenyl]phenoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxypropyl] acetate is sourced from PubChem (CID 134259652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).