[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-[(9-methoxy-5-oxononanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;ethane

C84H137N5O39 — CID 160874859

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-[(9-methoxy-5-oxononanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;ethane

[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-[(9-methoxy-5-oxononanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;ethane (PubChem CID 160874859) has the molecular formula C84H137N5O39 and a molecular weight of 1841.02 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-[(9-methoxy-5-oxononanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;ethane.

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-[(9-methoxy-5-oxononanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;ethane
• PubChem CID: 160874859
• Molecular Formula: C84H137N5O39
• Molecular Weight: 1841.02 g/mol
• Exact Mass: 1839.89
• 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-[(9-methoxy-5-oxononanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;ethane
• SMILES: CC.COCCCCC(=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/C82H131N5O39.C2H6/c1-50(88)84-70-76(121-59(10)97)73(118-56(7)94)65(47-115-53(4)91)124-79(70)112-44-41-109-38-35-106-32-17-21-63(101)24-27-82(87-69(104)23-16-20-62(100)19-14-15-31-105-13,28-25-64(102)22-18-33-107-36-39-110-42-45-113-80-71(85-51(2)89)77(122-60(11)98)74(119-57(8)95)66(125-80)48-116-54(5)92)29-26-68(103)83-30-34-108-37-40-111-43-46-114-81-72(86-52(3)90)78(123-61(12)99)75(120-58(9)96)67(126-81)49-117-55(6)93;1-2/h65-67,70-81H,14-49H2,1-13H3,(H,83,103)(H,84,88)(H,85,89)(H,86,90)(H,87,104);1-2H3
• InChIKey: SMGHRKPXCDSURC-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 553.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 66
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1841.02
LogP ≤ 5	1.70
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-[(9-methoxy-5-oxononanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;ethane?

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-[(9-methoxy-5-oxononanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;ethane (CID 160874859) 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-[(9-methoxy-5-oxononanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;ethane.

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-[(9-methoxy-5-oxononanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;ethane?

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-[(9-methoxy-5-oxononanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;ethane is CC.COCCCCC(=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-[(9-methoxy-5-oxononanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;ethane?

The InChIKey is SMGHRKPXCDSURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H131N5O39.C2H6/c1-50(88)84-70-76(121-59(10)97)73(118-56(7)94)65(47-115-53(4)91)124-79(70)112-44-41-109-38-35-106-32-17-21-63(101)24-27-82(87-69(104)23-16-20-62(100)19-14-15-31-105-13,28-25-64(102)22-18-33-107-36-39-110-42-45-113-80-71(85-51(2)89)77(122-60(11)98)74(119-57(8)95)66(125-80)48-116-54(5)92)29-26-68(103)83-30-34-108-37-40-111-43-46-114-81-72(86-52(3)90)78(123-61(12)99)75(120-58(9)96)67(126-81)49-117-55(6)93;1-2/h65-67,70-81H,14-49H2,1-13H3,(H,83,103)(H,84,88)(H,85,89)(H,86,90)(H,87,104);1-2H3.

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-[(9-methoxy-5-oxononanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;ethane?

[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-[(9-methoxy-5-oxononanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;ethane has a molecular weight of 1841.02 g/mol, XLogP of 1.70, 66 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-[(9-methoxy-5-oxononanoyl)amino]-4,10-dioxotridecoxy]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate;ethane is sourced from PubChem (CID 160874859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).