benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate

C50H82N2O12 — CID 10629570

About benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate

benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate (PubChem CID 10629570) has the molecular formula C50H82N2O12 and a molecular weight of 903.21 g/mol. Its IUPAC name is benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate
• PubChem CID: 10629570
• Molecular Formula: C50H82N2O12
• Molecular Weight: 903.21 g/mol
• Exact Mass: 902.59
• IUPAC Name: benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate
• SMILES: CCCCCCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCC)C(=O)OCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C50H82N2O12/c1-6-8-10-12-14-16-18-20-22-24-29-33-44(56)51-42(49(58)60-35-41-31-27-26-28-32-41)36-61-50-46(52-45(57)34-30-25-23-21-19-17-15-13-11-9-7-2)48(63-40(5)55)47(62-39(4)54)43(64-50)37-59-38(3)53/h26-28,31-32,42-43,46-48,50H,6-25,29-30,33-37H2,1-5H3,(H,51,56)(H,52,57)/t42-,43+,46+,47+,48+,50+/m0/s1
• InChIKey: IRODATVTLUHKHH-VRGANJEWSA-N
• XLogP: 9.27
• TPSA: 181.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.21
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate?

The IUPAC name of benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate (CID 10629570) is benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate.

What is the SMILES notation for benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate?

The canonical SMILES for benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate is CCCCCCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCC)C(=O)OCc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate?

The InChIKey is IRODATVTLUHKHH-VRGANJEWSA-N. The full InChI is InChI=1S/C50H82N2O12/c1-6-8-10-12-14-16-18-20-22-24-29-33-44(56)51-42(49(58)60-35-41-31-27-26-28-32-41)36-61-50-46(52-45(57)34-30-25-23-21-19-17-15-13-11-9-7-2)48(63-40(5)55)47(62-39(4)54)43(64-50)37-59-38(3)53/h26-28,31-32,42-43,46-48,50H,6-25,29-30,33-37H2,1-5H3,(H,51,56)(H,52,57)/t42-,43+,46+,47+,48+,50+/m0/s1.

What are the key properties of benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate?

benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate has a molecular weight of 903.21 g/mol, XLogP of 9.27, 36 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate is sourced from PubChem (CID 10629570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).