2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide

C33H55NO11 — CID 70859363

About 2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide (PubChem CID 70859363) has the molecular formula C33H55NO11 and a molecular weight of 641.80 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide
• PubChem CID: 70859363
• Molecular Formula: C33H55NO11
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.38
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide
• SMILES: CCCCCCCCCCCCCCC(O)C(O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H55NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24(36)29(38)23(20-42-33-32(41)31(40)30(39)27(19-35)45-33)34-28(37)18-22-15-16-25-26(17-22)44-21-43-25/h15-17,23-24,27,29-33,35-36,38-41H,2-14,18-21H2,1H3,(H,34,37)/t23-,24?,27?,29?,30?,31?,32?,33?/m0/s1
• InChIKey: PURNPADVHAZTON-MRCRGIEPSA-N
• XLogP: 2.07
• TPSA: 187.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.80
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	7
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 2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide (CID 70859363) is 2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide is CCCCCCCCCCCCCCC(O)C(O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)Cc1ccc2c(c1)OCO2.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide?

The InChIKey is PURNPADVHAZTON-MRCRGIEPSA-N. The full InChI is InChI=1S/C33H55NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24(36)29(38)23(20-42-33-32(41)31(40)30(39)27(19-35)45-33)34-28(37)18-22-15-16-25-26(17-22)44-21-43-25/h15-17,23-24,27,29-33,35-36,38-41H,2-14,18-21H2,1H3,(H,34,37)/t23-,24?,27?,29?,30?,31?,32?,33?/m0/s1.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide?

2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide has a molecular weight of 641.80 g/mol, XLogP of 2.07, 22 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-N-[(2S)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]acetamide is sourced from PubChem (CID 70859363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).