[6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[but-3-ynoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxy-5-(prop-1-en-2-ylamino)oxan-2-yl]methyl acetate

C81H129N8O37P — CID 130398429

About [6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[but-3-ynoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxy-5-(prop-1-en-2-ylamino)oxan-2-yl]methyl acetate

[6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[but-3-ynoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxy-5-(prop-1-en-2-ylamino)oxan-2-yl]methyl acetate (PubChem CID 130398429) has the molecular formula C81H129N8O37P and a molecular weight of 1837.92 g/mol. Its IUPAC name is [6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[but-3-ynoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxy-5-(prop-1-en-2-ylamino)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[but-3-ynoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxy-5-(prop-1-en-2-ylamino)oxan-2-yl]methyl acetate
• PubChem CID: 130398429
• Molecular Formula: C81H129N8O37P
• Molecular Weight: 1837.92 g/mol
• Exact Mass: 1836.82
• IUPAC Name: [6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[but-3-ynoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxy-5-(prop-1-en-2-ylamino)oxan-2-yl]methyl acetate
• SMILES: C#CCCOP(OCCOCCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)C(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(=C)C)C(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)C(C(C)C)C(C)C
• InChI: InChI=1S/C81H129N8O37P/c1-19-20-29-116-127(76(45(2)3)46(4)5)117-41-37-106-30-25-66(103)89-60(78(105)84-28-33-109-36-40-112-81-69(87-49(9)91)75(123-58(18)100)72(120-55(15)97)63(126-81)44-115-52(12)94)22-24-65(102)88-59(77(104)83-27-32-108-35-38-110-79-67(85-47(6)7)73(121-56(16)98)70(118-53(13)95)61(124-79)42-113-50(10)92)21-23-64(101)82-26-31-107-34-39-111-80-68(86-48(8)90)74(122-57(17)99)71(119-54(14)96)62(125-80)43-114-51(11)93/h1,45-46,59-63,67-76,79-81,85H,6,20-44H2,2-5,7-18H3,(H,82,101)(H,83,104)(H,84,105)(H,86,90)(H,87,91)(H,88,102)(H,89,103)
• InChIKey: FNNIQSGLQGCONW-UHFFFAOYSA-N
• XLogP: -0.62
• TPSA: 563.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 60
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1837.92
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[but-3-ynoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxy-5-(prop-1-en-2-ylamino)oxan-2-yl]methyl acetate?

The IUPAC name of [6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[but-3-ynoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxy-5-(prop-1-en-2-ylamino)oxan-2-yl]methyl acetate (CID 130398429) is [6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[but-3-ynoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxy-5-(prop-1-en-2-ylamino)oxan-2-yl]methyl acetate.

What is the SMILES notation for [6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[but-3-ynoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxy-5-(prop-1-en-2-ylamino)oxan-2-yl]methyl acetate?

The canonical SMILES for [6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[but-3-ynoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxy-5-(prop-1-en-2-ylamino)oxan-2-yl]methyl acetate is C#CCCOP(OCCOCCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)C(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(=C)C)C(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)C(C(C)C)C(C)C.

What is the InChIKey of [6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[but-3-ynoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxy-5-(prop-1-en-2-ylamino)oxan-2-yl]methyl acetate?

The InChIKey is FNNIQSGLQGCONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H129N8O37P/c1-19-20-29-116-127(76(45(2)3)46(4)5)117-41-37-106-30-25-66(103)89-60(78(105)84-28-33-109-36-40-112-81-69(87-49(9)91)75(123-58(18)100)72(120-55(15)97)63(126-81)44-115-52(12)94)22-24-65(102)88-59(77(104)83-27-32-108-35-38-110-79-67(85-47(6)7)73(121-56(16)98)70(118-53(13)95)61(124-79)42-113-50(10)92)21-23-64(101)82-26-31-107-34-39-111-80-68(86-48(8)90)74(122-57(17)99)71(119-54(14)96)62(125-80)43-114-51(11)93/h1,45-46,59-63,67-76,79-81,85H,6,20-44H2,2-5,7-18H3,(H,82,101)(H,83,104)(H,84,105)(H,86,90)(H,87,91)(H,88,102)(H,89,103).

What are the key properties of [6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[but-3-ynoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxy-5-(prop-1-en-2-ylamino)oxan-2-yl]methyl acetate?

[6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[but-3-ynoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxy-5-(prop-1-en-2-ylamino)oxan-2-yl]methyl acetate has a molecular weight of 1837.92 g/mol, XLogP of -0.62, 60 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[but-3-ynoxy(2,4-dimethylpentan-3-yl)phosphanyl]oxyethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxy-5-(prop-1-en-2-ylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 130398429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).