[6-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C76H121N3O41 — CID 89049985

About [6-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[6-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 89049985) has the molecular formula C76H121N3O41 and a molecular weight of 1732.78 g/mol. Its IUPAC name is [6-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 89049985
• Molecular Formula: C76H121N3O41
• Molecular Weight: 1732.78 g/mol
• Exact Mass: 1731.75
• IUPAC Name: [6-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OCCOCCOCCOCCOc2cc(COC(=O)NCCOCCOCCN)cc(OCCOCCOCCOCCOC3CC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)O3)c2OCCOCCOCCOCCOC2C[C@H](OC(C)=O)C(OC(C)=O)C(COC(C)=O)O2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C76H121N3O41/c1-49(80)79-69-74(117-58(10)89)73(116-57(9)88)66(48-110-52(4)83)120-75(69)107-40-34-101-28-22-94-18-24-97-30-36-103-61-42-59(45-111-76(90)78-12-14-92-16-15-91-13-11-77)41-60(102-35-29-96-23-17-93-19-25-98-31-37-104-67-43-62(112-53(5)84)71(114-55(7)86)64(118-67)46-108-50(2)81)70(61)106-39-33-100-27-21-95-20-26-99-32-38-105-68-44-63(113-54(6)85)72(115-56(8)87)65(119-68)47-109-51(3)82/h41-42,62-69,71-75H,11-40,43-48,77H2,1-10H3,(H,78,90)(H,79,80)/t62?,63-,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75?/m0/s1
• InChIKey: FAXRQOZVXQGCSN-GJIZDNABSA-N
• XLogP: -0.02
• TPSA: 514.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 42
• Rotatable Bonds: 65
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1732.78
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	42

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-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [6-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 89049985) is [6-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [6-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [6-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1C(OCCOCCOCCOCCOc2cc(COC(=O)NCCOCCOCCN)cc(OCCOCCOCCOCCOC3CC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)O3)c2OCCOCCOCCOCCOC2C[C@H](OC(C)=O)C(OC(C)=O)C(COC(C)=O)O2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [6-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is FAXRQOZVXQGCSN-GJIZDNABSA-N. The full InChI is InChI=1S/C76H121N3O41/c1-49(80)79-69-74(117-58(10)89)73(116-57(9)88)66(48-110-52(4)83)120-75(69)107-40-34-101-28-22-94-18-24-97-30-36-103-61-42-59(45-111-76(90)78-12-14-92-16-15-91-13-11-77)41-60(102-35-29-96-23-17-93-19-25-98-31-37-104-67-43-62(112-53(5)84)71(114-55(7)86)64(118-67)46-108-50(2)81)70(61)106-39-33-100-27-21-95-20-26-99-32-38-105-68-44-63(113-54(6)85)72(115-56(8)87)65(119-68)47-109-51(3)82/h41-42,62-69,71-75H,11-40,43-48,77H2,1-10H3,(H,78,90)(H,79,80)/t62?,63-,64?,65?,66?,67?,68?,69?,71?,72?,73?,74?,75?/m0/s1.

What are the key properties of [6-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[6-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1732.78 g/mol, XLogP of -0.02, 65 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[2-[2-[2-[3-[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]-5-[2-[2-(2-aminoethoxy)ethoxy]ethylcarbamoyloxymethyl]-2-[2-[2-[2-[2-[(4S)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 89049985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).