12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid

C55H92N4O15 — CID 163482405

About 12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid

12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid (PubChem CID 163482405) has the molecular formula C55H92N4O15 and a molecular weight of 1049.35 g/mol. Its IUPAC name is 12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid
• PubChem CID: 163482405
• Molecular Formula: C55H92N4O15
• Molecular Weight: 1049.35 g/mol
• Exact Mass: 1048.66
• IUPAC Name: 12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid
• SMILES: CC[C@H]1OC(OCCOCCOCCCC(=O)c2cc(NC(=O)CCCCCCCCCCC(=O)O)cc(C(=O)NCCOCCOCCOC3O[C@H](CC)[C@H](C)[C@H](C)[C@H]3NC(C)=O)c2)[C@H](NC(C)=O)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C55H92N4O15/c1-9-47-37(3)39(5)51(57-41(7)60)54(73-47)71-32-30-69-28-26-67-24-19-20-46(62)43-34-44(36-45(35-43)59-49(63)21-17-15-13-11-12-14-16-18-22-50(64)65)53(66)56-23-25-68-27-29-70-31-33-72-55-52(58-42(8)61)40(6)38(4)48(10-2)74-55/h34-40,47-48,51-52,54-55H,9-33H2,1-8H3,(H,56,66)(H,57,60)(H,58,61)(H,59,63)(H,64,65)/t37-,38-,39+,40+,47-,48-,51-,52-,54?,55?/m1/s1
• InChIKey: QQKVDXYHCQJKDX-BSFYEJHPSA-N
• XLogP: 7.23
• TPSA: 244.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 39
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.35
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid?

The IUPAC name of 12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid (CID 163482405) is 12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid.

What is the SMILES notation for 12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid?

The canonical SMILES for 12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid is CC[C@H]1OC(OCCOCCOCCCC(=O)c2cc(NC(=O)CCCCCCCCCCC(=O)O)cc(C(=O)NCCOCCOCCOC3O[C@H](CC)[C@H](C)[C@H](C)[C@H]3NC(C)=O)c2)[C@H](NC(C)=O)[C@@H](C)[C@H]1C.

What is the InChIKey of 12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid?

The InChIKey is QQKVDXYHCQJKDX-BSFYEJHPSA-N. The full InChI is InChI=1S/C55H92N4O15/c1-9-47-37(3)39(5)51(57-41(7)60)54(73-47)71-32-30-69-28-26-67-24-19-20-46(62)43-34-44(36-45(35-43)59-49(63)21-17-15-13-11-12-14-16-18-22-50(64)65)53(66)56-23-25-68-27-29-70-31-33-72-55-52(58-42(8)61)40(6)38(4)48(10-2)74-55/h34-40,47-48,51-52,54-55H,9-33H2,1-8H3,(H,56,66)(H,57,60)(H,58,61)(H,59,63)(H,64,65)/t37-,38-,39+,40+,47-,48-,51-,52-,54?,55?/m1/s1.

What are the key properties of 12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid?

12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid has a molecular weight of 1049.35 g/mol, XLogP of 7.23, 39 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[4-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]butanoyl]-5-[2-[2-[2-[(3R,4S,5R,6R)-3-acetamido-6-ethyl-4,5-dimethyloxan-2-yl]oxyethoxy]ethoxy]ethylcarbamoyl]anilino]-12-oxododecanoic acid is sourced from PubChem (CID 163482405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).