12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide

C80H148N8O25 — CID 130398399

About 12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide

12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide (PubChem CID 130398399) has the molecular formula C80H148N8O25 and a molecular weight of 1622.09 g/mol. Its IUPAC name is 12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide.

Molecular Properties

• Compound Name: 12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide
• PubChem CID: 130398399
• Molecular Formula: C80H148N8O25
• Molecular Weight: 1622.09 g/mol
• Exact Mass: 1621.06
• IUPAC Name: 12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide
• SMILES: CC(=O)NC1C(OCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NC(CCCCNC(=O)CCCCCCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC(C)(C)C)OC(CO)C(O)C1O
• InChI: InChI=1S/C80H148N8O25/c1-55(92)84-66-72(101)69(98)60(52-89)111-77(66)107-46-35-25-19-13-7-10-16-22-28-40-63(95)81-43-33-31-38-58(75(104)83-45-49-106-50-51-110-80(4,5)6)88-76(105)59(87-65(97)42-30-24-18-12-9-15-21-27-37-48-109-79-68(86-57(3)94)74(103)71(100)62(54-91)113-79)39-32-34-44-82-64(96)41-29-23-17-11-8-14-20-26-36-47-108-78-67(85-56(2)93)73(102)70(99)61(53-90)112-78/h58-62,66-74,77-79,89-91,98-103H,7-54H2,1-6H3,(H,81,95)(H,82,96)(H,83,104)(H,84,92)(H,85,93)(H,86,94)(H,87,97)(H,88,105)
• InChIKey: BKNMVXLSFRKLHN-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 488.71 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 65
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1622.09
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide?

The IUPAC name of 12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide (CID 130398399) is 12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide.

What is the SMILES notation for 12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide?

The canonical SMILES for 12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide is CC(=O)NC1C(OCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NC(CCCCNC(=O)CCCCCCCCCCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC(C)(C)C)OC(CO)C(O)C1O.

What is the InChIKey of 12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide?

The InChIKey is BKNMVXLSFRKLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H148N8O25/c1-55(92)84-66-72(101)69(98)60(52-89)111-77(66)107-46-35-25-19-13-7-10-16-22-28-40-63(95)81-43-33-31-38-58(75(104)83-45-49-106-50-51-110-80(4,5)6)88-76(105)59(87-65(97)42-30-24-18-12-9-15-21-27-37-48-109-79-68(86-57(3)94)74(103)71(100)62(54-91)113-79)39-32-34-44-82-64(96)41-29-23-17-11-8-14-20-26-36-47-108-78-67(85-56(2)93)73(102)70(99)61(53-90)112-78/h58-62,66-74,77-79,89-91,98-103H,7-54H2,1-6H3,(H,81,95)(H,82,96)(H,83,104)(H,84,92)(H,85,93)(H,86,94)(H,87,97)(H,88,105).

What are the key properties of 12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide?

12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide has a molecular weight of 1622.09 g/mol, XLogP of 3.06, 65 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[5-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-6-[[6-[12-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodecanoylamino]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]dodecanamide is sourced from PubChem (CID 130398399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).