[6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

C95H163N5O30 — CID 58275788

About [6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

[6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 58275788) has the molecular formula C95H163N5O30 and a molecular weight of 1855.35 g/mol. Its IUPAC name is [6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• PubChem CID: 58275788
• Molecular Formula: C95H163N5O30
• Molecular Weight: 1855.35 g/mol
• Exact Mass: 1854.14
• IUPAC Name: [6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
• SMILES: 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)CC(=O)CCCCCCCCCCC(=O)NCCOC2(OCCNC(=O)OCc3ccccc3)CCCCC2)C(C)C(C)C1C
• InChI: InChI=1S/C95H163N5O30/c1-69-72(4)83(63-122-78(10)101)128-90(75(69)7)119-58-55-113-52-49-110-44-36-96-87(106)31-41-116-66-94(67-117-42-32-88(107)97-37-45-111-50-53-114-56-59-120-91-76(8)70(2)73(5)84(129-91)64-123-79(11)102,68-118-43-33-89(108)98-38-46-112-51-54-115-57-60-121-92-77(9)71(3)74(6)85(130-92)65-124-80(12)103)61-82(104)29-23-17-15-13-14-16-18-24-30-86(105)99-39-47-126-95(34-25-20-26-35-95)127-48-40-100-93(109)125-62-81-27-21-19-22-28-81/h19,21-22,27-28,69-77,83-85,90-92H,13-18,20,23-26,29-68H2,1-12H3,(H,96,106)(H,97,107)(H,98,108)(H,99,105)(H,100,109)
• InChIKey: BVRFEBUDCFMCOE-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 407.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 74
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1855.35
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The IUPAC name of [6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 58275788) is [6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is 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)CC(=O)CCCCCCCCCCC(=O)NCCOC2(OCCNC(=O)OCc3ccccc3)CCCCC2)C(C)C(C)C1C.

What is the InChIKey of [6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

The InChIKey is BVRFEBUDCFMCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H163N5O30/c1-69-72(4)83(63-122-78(10)101)128-90(75(69)7)119-58-55-113-52-49-110-44-36-96-87(106)31-41-116-66-94(67-117-42-32-88(107)97-37-45-111-50-53-114-56-59-120-91-76(8)70(2)73(5)84(129-91)64-123-79(11)102,68-118-43-33-89(108)98-38-46-112-51-54-115-57-60-121-92-77(9)71(3)74(6)85(130-92)65-124-80(12)103)61-82(104)29-23-17-15-13-14-16-18-24-30-86(105)99-39-47-126-95(34-25-20-26-35-95)127-48-40-100-93(109)125-62-81-27-21-19-22-28-81/h19,21-22,27-28,69-77,83-85,90-92H,13-18,20,23-26,29-68H2,1-12H3,(H,96,106)(H,97,107)(H,98,108)(H,99,105)(H,100,109).

What are the key properties of [6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?

[6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 1855.35 g/mol, XLogP of 9.88, 74 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[2-[2-[3-[2,2-bis[[3-[2-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-4,15-dioxo-15-[2-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentadecoxy]propanoylamino]ethoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 58275788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).