[(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate

C63H121NO10 — CID 102456603

About [(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate

[(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate (PubChem CID 102456603) has the molecular formula C63H121NO10 and a molecular weight of 1052.66 g/mol. Its IUPAC name is [(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate
• PubChem CID: 102456603
• Molecular Formula: C63H121NO10
• Molecular Weight: 1052.66 g/mol
• Exact Mass: 1051.90
• IUPAC Name: [(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@H](OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C63H121NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(65)64-52-56-60(68)61(69)62(70)63(74-56)72-54-55(73-59(67)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-71-58(66)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h55-56,60-63,68-70H,4-54H2,1-3H3,(H,64,65)/t55-,56-,60-,61+,62-,63+/m1/s1
• InChIKey: WQYKXTOAAROXRP-DDHYTVCPSA-N
• XLogP: 16.17
• TPSA: 160.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 56
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.66
LogP ≤ 5	16.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate?

The IUPAC name of [(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate (CID 102456603) is [(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate.

What is the SMILES notation for [(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate?

The canonical SMILES for [(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@H](OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate?

The InChIKey is WQYKXTOAAROXRP-DDHYTVCPSA-N. The full InChI is InChI=1S/C63H121NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-57(65)64-52-56-60(68)61(69)62(70)63(74-56)72-54-55(73-59(67)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-71-58(66)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h55-56,60-63,68-70H,4-54H2,1-3H3,(H,64,65)/t55-,56-,60-,61+,62-,63+/m1/s1.

What are the key properties of [(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate?

[(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate has a molecular weight of 1052.66 g/mol, XLogP of 16.17, 56 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-octadecanoyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(octadecanoylamino)methyl]oxan-2-yl]oxypropyl] octadecanoate is sourced from PubChem (CID 102456603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).