4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl (2S)-2-[[(2S)-6-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate

C62H110N6O32 — CID 126634389

About 4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl (2S)-2-[[(2S)-6-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate

4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl (2S)-2-[[(2S)-6-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate (PubChem CID 126634389) has the molecular formula C62H110N6O32 and a molecular weight of 1451.57 g/mol. Its IUPAC name is 4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl (2S)-2-[[(2S)-6-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate.

Molecular Properties

• Compound Name: 4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl (2S)-2-[[(2S)-6-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate
• PubChem CID: 126634389
• Molecular Formula: C62H110N6O32
• Molecular Weight: 1451.57 g/mol
• Exact Mass: 1450.72
• IUPAC Name: 4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl (2S)-2-[[(2S)-6-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate
• SMILES: CC(=O)N[C@H]1[C@H](OCCOCCOCCOCCNCCCC[C@H](NC(=O)COCCOCCOCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)C(=O)ON2C3OC3CCC3OC32)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C62H110N6O32/c1-39(72)65-53-57(80)56(79)48(36-71)99-62(53)94-31-28-89-21-16-84-15-14-83-13-12-63-10-4-2-6-40(66-50(76)38-91-25-23-86-18-20-88-27-30-93-52-33-43(74)55(78)47(35-70)96-52)58(81)67-41(61(82)100-68-59-44(97-59)8-9-45-60(68)98-45)7-3-5-11-64-49(75)37-90-24-22-85-17-19-87-26-29-92-51-32-42(73)54(77)46(34-69)95-51/h40-48,51-57,59-60,62-63,69-71,73-74,77-80H,2-38H2,1H3,(H,64,75)(H,65,72)(H,66,76)(H,67,81)/t40-,41-,42+,43+,44?,45?,46+,47+,48+,51+,52+,53+,54+,55+,56-,57+,59?,60?,62+/m0/s1
• InChIKey: SRJLICCJYKHMBT-ZKIPPTDSSA-N
• XLogP: -7.19
• TPSA: 503.55 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 34
• Rotatable Bonds: 56
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.57
LogP ≤ 5	-7.19
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl (2S)-2-[[(2S)-6-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate?

The IUPAC name of 4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl (2S)-2-[[(2S)-6-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate (CID 126634389) is 4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl (2S)-2-[[(2S)-6-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate.

What is the SMILES notation for 4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl (2S)-2-[[(2S)-6-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate?

The canonical SMILES for 4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl (2S)-2-[[(2S)-6-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate is CC(=O)N[C@H]1[C@H](OCCOCCOCCOCCNCCCC[C@H](NC(=O)COCCOCCOCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)C(=O)N[C@@H](CCCCNC(=O)COCCOCCOCCO[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)C(=O)ON2C3OC3CCC3OC32)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of 4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl (2S)-2-[[(2S)-6-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate?

The InChIKey is SRJLICCJYKHMBT-ZKIPPTDSSA-N. The full InChI is InChI=1S/C62H110N6O32/c1-39(72)65-53-57(80)56(79)48(36-71)99-62(53)94-31-28-89-21-16-84-15-14-83-13-12-63-10-4-2-6-40(66-50(76)38-91-25-23-86-18-20-88-27-30-93-52-33-43(74)55(78)47(35-70)96-52)58(81)67-41(61(82)100-68-59-44(97-59)8-9-45-60(68)98-45)7-3-5-11-64-49(75)37-90-24-22-85-17-19-87-26-29-92-51-32-42(73)54(77)46(34-69)95-51/h40-48,51-57,59-60,62-63,69-71,73-74,77-80H,2-38H2,1H3,(H,64,75)(H,65,72)(H,66,76)(H,67,81)/t40-,41-,42+,43+,44?,45?,46+,47+,48+,51+,52+,53+,54+,55+,56-,57+,59?,60?,62+/m0/s1.

What are the key properties of 4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl (2S)-2-[[(2S)-6-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate?

4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl (2S)-2-[[(2S)-6-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate has a molecular weight of 1451.57 g/mol, XLogP of -7.19, 56 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9-dioxa-2-azatricyclo[6.1.0.03,5]nonan-2-yl (2S)-2-[[(2S)-6-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-2-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-6-[[2-[2-[2-[2-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoate is sourced from PubChem (CID 126634389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).