N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-methoxybenzamide

C44H78N2O11 — CID 137439811

About N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-methoxybenzamide

N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-methoxybenzamide (PubChem CID 137439811) has the molecular formula C44H78N2O11 and a molecular weight of 811.11 g/mol. Its IUPAC name is N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-methoxybenzamide
• PubChem CID: 137439811
• Molecular Formula: C44H78N2O11
• Molecular Weight: 811.11 g/mol
• Exact Mass: 810.56
• IUPAC Name: N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-methoxybenzamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCNC(=O)c1cccc(OC)c1
• InChI: InChI=1S/C44H78N2O11/c1-3-4-5-6-7-8-9-10-12-15-18-21-27-36(48)39(50)35(32-56-44-42(53)41(52)40(51)37(31-47)57-44)46-38(49)28-22-19-16-13-11-14-17-20-23-29-45-43(54)33-25-24-26-34(30-33)55-2/h24-26,30,35-37,39-42,44,47-48,50-53H,3-23,27-29,31-32H2,1-2H3,(H,45,54)(H,46,49)/t35-,36+,37+,39-,40-,41-,42+,44-/m0/s1
• InChIKey: DWPPVORGMJZNFD-CNVYHWHGSA-N
• XLogP: 5.44
• TPSA: 207.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	811.11
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-methoxybenzamide?

The IUPAC name of N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-methoxybenzamide (CID 137439811) is N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-methoxybenzamide.

What is the SMILES notation for N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-methoxybenzamide?

The canonical SMILES for N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-methoxybenzamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCNC(=O)c1cccc(OC)c1.

What is the InChIKey of N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-methoxybenzamide?

The InChIKey is DWPPVORGMJZNFD-CNVYHWHGSA-N. The full InChI is InChI=1S/C44H78N2O11/c1-3-4-5-6-7-8-9-10-12-15-18-21-27-36(48)39(50)35(32-56-44-42(53)41(52)40(51)37(31-47)57-44)46-38(49)28-22-19-16-13-11-14-17-20-23-29-45-43(54)33-25-24-26-34(30-33)55-2/h24-26,30,35-37,39-42,44,47-48,50-53H,3-23,27-29,31-32H2,1-2H3,(H,45,54)(H,46,49)/t35-,36+,37+,39-,40-,41-,42+,44-/m0/s1.

What are the key properties of N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-methoxybenzamide?

N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-methoxybenzamide has a molecular weight of 811.11 g/mol, XLogP of 5.44, 34 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[12-[[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-12-oxododecyl]-3-methoxybenzamide is sourced from PubChem (CID 137439811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).