[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid;deuterio(fluoro)methane;methane

C112H191FN6O42 — CID 163411432

About [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid;deuterio(fluoro)methane;methane

[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid;deuterio(fluoro)methane;methane (PubChem CID 163411432) has the molecular formula C112H191FN6O42 and a molecular weight of 2313.76 g/mol. Its IUPAC name is [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid;deuterio(fluoro)methane;methane.

Molecular Properties

• Compound Name: [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid;deuterio(fluoro)methane;methane
• PubChem CID: 163411432
• Molecular Formula: C112H191FN6O42
• Molecular Weight: 2313.76 g/mol
• Exact Mass: 2312.30
• IUPAC Name: [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid;deuterio(fluoro)methane;methane
• SMILES: C.CC(=O)OCC1OC(OCCOCCOCCN)C(C)C(C)C1C.CC(=O)OCC1OC(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)NCC(=O)c2ccccc2)C(C)C(C)C1C.O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)OCc1ccccc1.[2H]CF
• InChI: InChI=1S/C72H122N4O25.C21H29NO11.C17H33NO6.CH3F.CH4/c1-49-52(4)63(43-96-58(10)77)99-69(55(49)7)93-39-36-87-33-30-84-27-21-73-66(81)18-24-90-46-72(76-42-62(80)61-16-14-13-15-17-61,47-91-25-19-67(82)74-22-28-85-31-34-88-37-40-94-70-56(8)50(2)53(5)64(100-70)44-97-59(11)78)48-92-26-20-68(83)75-23-29-86-32-35-89-38-41-95-71-57(9)51(3)54(6)65(101-71)45-98-60(12)79;23-17(24)6-9-30-13-21(14-31-10-7-18(25)26,15-32-11-8-19(27)28)22-20(29)33-12-16-4-2-1-3-5-16;1-12-13(2)16(11-23-15(4)19)24-17(14(12)3)22-10-9-21-8-7-20-6-5-18;1-2;/h13-17,49-57,63-65,69-71,76H,18-48H2,1-12H3,(H,73,81)(H,74,82)(H,75,83);1-5H,6-15H2,(H,22,29)(H,23,24)(H,25,26)(H,27,28);12-14,16-17H,5-11,18H2,1-4H3;1H3;1H4/i;;;1D
• InChIKey: AAVDKLJENAYQDL-JLMMQWLNSA-N
• XLogP: 8.04
• TPSA: 600.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 41
• Rotatable Bonds: 84
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2313.76
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	41

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 [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid;deuterio(fluoro)methane;methane?

The IUPAC name of [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid;deuterio(fluoro)methane;methane (CID 163411432) is [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid;deuterio(fluoro)methane;methane.

What is the SMILES notation for [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid;deuterio(fluoro)methane;methane?

The canonical SMILES for [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid;deuterio(fluoro)methane;methane is C.CC(=O)OCC1OC(OCCOCCOCCN)C(C)C(C)C1C.CC(=O)OCC1OC(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)(COCCC(=O)NCCOCCOCCOC2OC(COC(C)=O)C(C)C(C)C2C)NCC(=O)c2ccccc2)C(C)C(C)C1C.O=C(O)CCOCC(COCCC(=O)O)(COCCC(=O)O)NC(=O)OCc1ccccc1.[2H]CF.

What is the InChIKey of [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid;deuterio(fluoro)methane;methane?

The InChIKey is AAVDKLJENAYQDL-JLMMQWLNSA-N. The full InChI is InChI=1S/C72H122N4O25.C21H29NO11.C17H33NO6.CH3F.CH4/c1-49-52(4)63(43-96-58(10)77)99-69(55(49)7)93-39-36-87-33-30-84-27-21-73-66(81)18-24-90-46-72(76-42-62(80)61-16-14-13-15-17-61,47-91-25-19-67(82)74-22-28-85-31-34-88-37-40-94-70-56(8)50(2)53(5)64(100-70)44-97-59(11)78)48-92-26-20-68(83)75-23-29-86-32-35-89-38-41-95-71-57(9)51(3)54(6)65(101-71)45-98-60(12)79;23-17(24)6-9-30-13-21(14-31-10-7-18(25)26,15-32-11-8-19(27)28)22-20(29)33-12-16-4-2-1-3-5-16;1-12-13(2)16(11-23-15(4)19)24-17(14(12)3)22-10-9-21-8-7-20-6-5-18;1-2;/h13-17,49-57,63-65,69-71,76H,18-48H2,1-12H3,(H,73,81)(H,74,82)(H,75,83);1-5H,6-15H2,(H,22,29)(H,23,24)(H,25,26)(H,27,28);12-14,16-17H,5-11,18H2,1-4H3;1H3;1H4/i;;;1D;.

What are the key properties of [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid;deuterio(fluoro)methane;methane?

[6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid;deuterio(fluoro)methane;methane has a molecular weight of 2313.76 g/mol, XLogP of 8.04, 84 rotatable bonds, 9 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[2-[2-[3-[3-[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenacylamino)propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;[6-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate;3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(phenylmethoxycarbonylamino)propoxy]propanoic acid;deuterio(fluoro)methane;methane is sourced from PubChem (CID 163411432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).