[5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C85H137N5O39 — CID 158626528

About [5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 158626528) has the molecular formula C85H137N5O39 and a molecular weight of 1853.03 g/mol. Its IUPAC name is [5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 158626528
• Molecular Formula: C85H137N5O39
• Molecular Weight: 1853.03 g/mol
• Exact Mass: 1851.89
• IUPAC Name: [5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: COCCCCCCCC(=O)CCCC(=O)NC(CCC(=O)CCCOCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)(CCC(=O)CCCOCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)CCC(=O)NCCOCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O
• InChI: InChI=1S/C85H137N5O39/c1-53(91)87-73-79(124-62(10)100)76(121-59(7)97)68(50-118-56(4)94)127-82(73)115-47-44-112-41-38-109-35-20-24-66(104)27-30-85(90-72(107)26-19-23-65(103)22-17-15-14-16-18-34-108-13,31-28-67(105)25-21-36-110-39-42-113-45-48-116-83-74(88-54(2)92)80(125-63(11)101)77(122-60(8)98)69(128-83)51-119-57(5)95)32-29-71(106)86-33-37-111-40-43-114-46-49-117-84-75(89-55(3)93)81(126-64(12)102)78(123-61(9)99)70(129-84)52-120-58(6)96/h68-70,73-84H,14-52H2,1-13H3,(H,86,106)(H,87,91)(H,88,92)(H,89,93)(H,90,107)
• InChIKey: YXQYXXXTIDXYNV-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 553.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 69
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1853.03
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 158626528) is [5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is COCCCCCCCC(=O)CCCC(=O)NC(CCC(=O)CCCOCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)(CCC(=O)CCCOCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)CCC(=O)NCCOCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O.

What is the InChIKey of [5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is YXQYXXXTIDXYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H137N5O39/c1-53(91)87-73-79(124-62(10)100)76(121-59(7)97)68(50-118-56(4)94)127-82(73)115-47-44-112-41-38-109-35-20-24-66(104)27-30-85(90-72(107)26-19-23-65(103)22-17-15-14-16-18-34-108-13,31-28-67(105)25-21-36-110-39-42-113-45-48-116-83-74(88-54(2)92)80(125-63(11)101)77(122-60(8)98)69(128-83)51-119-57(5)95)32-29-71(106)86-33-37-111-40-43-114-46-49-117-84-75(89-55(3)93)81(126-64(12)102)78(123-61(9)99)70(129-84)52-120-58(6)96/h68-70,73-84H,14-52H2,1-13H3,(H,86,106)(H,87,91)(H,88,92)(H,89,93)(H,90,107).

What are the key properties of [5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1853.03 g/mol, XLogP of 1.84, 69 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[2-[2-[13-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]-7-[3-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropyl]-7-[(12-methoxy-5-oxododecanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 158626528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).