[4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-9-(ethylamino)-6,9-dioxononyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate

C86H150N4O23 — CID 158018406

About [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-9-(ethylamino)-6,9-dioxononyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate

[4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-9-(ethylamino)-6,9-dioxononyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate (PubChem CID 158018406) has the molecular formula C86H150N4O23 and a molecular weight of 1608.15 g/mol. Its IUPAC name is [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-9-(ethylamino)-6,9-dioxononyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate.

Molecular Properties

• Compound Name: [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-9-(ethylamino)-6,9-dioxononyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate
• PubChem CID: 158018406
• Molecular Formula: C86H150N4O23
• Molecular Weight: 1608.15 g/mol
• Exact Mass: 1607.07
• IUPAC Name: [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-9-(ethylamino)-6,9-dioxononyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate
• SMILES: CCNC(=O)CCC(=O)CC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(COC(C)=O)C(C)C(C)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(COC(C)=O)C(C)C(C)C1C)CCCOC(=O)NCCCCCCCC(=O)CCCOC1OC(COC(C)=O)C(C)C(C)C1C
• InChI: InChI=1S/C86H150N4O23/c1-14-87-79(98)43-42-73(95)56-86(44-33-53-102-80(99)40-25-19-16-21-27-47-88-77(96)38-31-51-105-83-67(9)61(3)64(6)75(112-83)58-109-70(12)92,45-34-54-103-81(100)41-26-20-17-22-28-48-89-78(97)39-32-52-106-84-68(10)62(4)65(7)76(113-84)59-110-71(13)93)46-35-55-107-85(101)90-49-29-23-15-18-24-36-72(94)37-30-50-104-82-66(8)60(2)63(5)74(111-82)57-108-69(11)91/h60-68,74-76,82-84H,14-59H2,1-13H3,(H,87,98)(H,88,96)(H,89,97)(H,90,101)
• InChIKey: CWANGRYZDTVQMW-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 346.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 63
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1608.15
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-9-(ethylamino)-6,9-dioxononyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate?

The IUPAC name of [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-9-(ethylamino)-6,9-dioxononyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate (CID 158018406) is [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-9-(ethylamino)-6,9-dioxononyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate.

What is the SMILES notation for [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-9-(ethylamino)-6,9-dioxononyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate?

The canonical SMILES for [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-9-(ethylamino)-6,9-dioxononyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate is CCNC(=O)CCC(=O)CC(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(COC(C)=O)C(C)C(C)C1C)(CCCOC(=O)CCCCCCCNC(=O)CCCOC1OC(COC(C)=O)C(C)C(C)C1C)CCCOC(=O)NCCCCCCCC(=O)CCCOC1OC(COC(C)=O)C(C)C(C)C1C.

What is the InChIKey of [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-9-(ethylamino)-6,9-dioxononyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate?

The InChIKey is CWANGRYZDTVQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H150N4O23/c1-14-87-79(98)43-42-73(95)56-86(44-33-53-102-80(99)40-25-19-16-21-27-47-88-77(96)38-31-51-105-83-67(9)61(3)64(6)75(112-83)58-109-70(12)92,45-34-54-103-81(100)41-26-20-17-22-28-48-89-78(97)39-32-52-106-84-68(10)62(4)65(7)76(113-84)59-110-71(13)93)46-35-55-107-85(101)90-49-29-23-15-18-24-36-72(94)37-30-50-104-82-66(8)60(2)63(5)74(111-82)57-108-69(11)91/h60-68,74-76,82-84H,14-59H2,1-13H3,(H,87,98)(H,88,96)(H,89,97)(H,90,101).

What are the key properties of [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-9-(ethylamino)-6,9-dioxononyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate?

[4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-9-(ethylamino)-6,9-dioxononyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate has a molecular weight of 1608.15 g/mol, XLogP of 13.80, 63 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoyloxy]propyl]-4-[3-[[11-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-8-oxoundecyl]carbamoyloxy]propyl]-9-(ethylamino)-6,9-dioxononyl] 8-[4-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxybutanoylamino]octanoate is sourced from PubChem (CID 158018406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).