[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate

C102H169N3O36 — CID 58399696

About [2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate

[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate (PubChem CID 58399696) has the molecular formula C102H169N3O36 and a molecular weight of 2013.46 g/mol. Its IUPAC name is [2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate.

Molecular Properties

• Compound Name: [2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate
• PubChem CID: 58399696
• Molecular Formula: C102H169N3O36
• Molecular Weight: 2013.46 g/mol
• Exact Mass: 2012.15
• IUPAC Name: [2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate
• SMILES: C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCN(CCCCCCCC)CC(O)COCC(C)OCC(C)OCC(O)CN(CCCCCCCC)CC(O)COCC(C)OCC(C)OCC(O)CN(CCCCCCCC)CCC(=O)OCC(COCC(COC(C)=O)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(C)=O)COC(=O)C=C
• InChI: InChI=1S/C102H169N3O36/c1-18-29-32-35-38-41-46-103(49-44-97(120)140-77-101(73-136-93(116)25-8,74-137-94(117)26-9)65-124-63-99(67-130-83(16)106,69-132-89(112)21-4)70-133-90(113)22-5)51-85(108)59-122-55-79(12)127-58-82(15)129-62-88(111)54-105(48-43-40-37-34-31-20-3)53-86(109)60-123-56-80(13)126-57-81(14)128-61-87(110)52-104(47-42-39-36-33-30-19-2)50-45-98(121)141-78-102(75-138-95(118)27-10,76-139-96(119)28-11)66-125-64-100(68-131-84(17)107,71-134-91(114)23-6)72-135-92(115)24-7/h21-28,79-82,85-88,108-111H,4-11,18-20,29-78H2,1-3,12-17H3
• InChIKey: XUJZFEHSEHIQBF-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 480.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 39
• Rotatable Bonds: 95
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2013.46
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate?

The IUPAC name of [2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate (CID 58399696) is [2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate.

What is the SMILES notation for [2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate?

The canonical SMILES for [2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate is C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCN(CCCCCCCC)CC(O)COCC(C)OCC(C)OCC(O)CN(CCCCCCCC)CC(O)COCC(C)OCC(C)OCC(O)CN(CCCCCCCC)CCC(=O)OCC(COCC(COC(C)=O)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(C)=O)COC(=O)C=C.

What is the InChIKey of [2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate?

The InChIKey is XUJZFEHSEHIQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H169N3O36/c1-18-29-32-35-38-41-46-103(49-44-97(120)140-77-101(73-136-93(116)25-8,74-137-94(117)26-9)65-124-63-99(67-130-83(16)106,69-132-89(112)21-4)70-133-90(113)22-5)51-85(108)59-122-55-79(12)127-58-82(15)129-62-88(111)54-105(48-43-40-37-34-31-20-3)53-86(109)60-123-56-80(13)126-57-81(14)128-61-87(110)52-104(47-42-39-36-33-30-19-2)50-45-98(121)141-78-102(75-138-95(118)27-10,76-139-96(119)28-11)66-125-64-100(68-131-84(17)107,71-134-91(114)23-6)72-135-92(115)24-7/h21-28,79-82,85-88,108-111H,4-11,18-20,29-78H2,1-3,12-17H3.

What are the key properties of [2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate?

[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate has a molecular weight of 2013.46 g/mol, XLogP of 8.88, 95 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 3-[[3-[2-[2-[3-[[3-[2-[2-[3-[[3-[2-[[2-(acetyloxymethyl)-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]-3-oxopropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]-2-hydroxypropoxy]propoxy]propoxy]-2-hydroxypropyl]-octylamino]propanoate is sourced from PubChem (CID 58399696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).