[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate

C50H79NO11 — CID 57267531

About [(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate

[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate (PubChem CID 57267531) has the molecular formula C50H79NO11 and a molecular weight of 870.18 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate
• PubChem CID: 57267531
• Molecular Formula: C50H79NO11
• Molecular Weight: 870.18 g/mol
• Exact Mass: 869.57
• IUPAC Name: [(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate
• SMILES: CCCCCCCCCCC[C@@H](CC(=O)N[C@@H]1[C@@H](OC(=O)CCCCCCCc2ccc(OC)cc2)[C@H](O)[C@@H](CO)O[C@H]1O)OC(=O)CCCCCCCc1ccc(OC)cc1
• InChI: InChI=1S/C50H79NO11/c1-4-5-6-7-8-9-10-15-20-25-42(60-45(54)26-21-16-11-13-18-23-38-28-32-40(58-2)33-29-38)36-44(53)51-47-49(48(56)43(37-52)61-50(47)57)62-46(55)27-22-17-12-14-19-24-39-30-34-41(59-3)35-31-39/h28-35,42-43,47-50,52,56-57H,4-27,36-37H2,1-3H3,(H,51,53)/t42-,43+,47+,48+,49+,50+/m0/s1
• InChIKey: FNMBGENMCQJWAM-FXBVOUFBSA-N
• XLogP: 8.86
• TPSA: 170.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.18
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	4
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 [(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate?

The IUPAC name of [(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate (CID 57267531) is [(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate.

What is the SMILES notation for [(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate?

The canonical SMILES for [(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate is CCCCCCCCCCC[C@@H](CC(=O)N[C@@H]1[C@@H](OC(=O)CCCCCCCc2ccc(OC)cc2)[C@H](O)[C@@H](CO)O[C@H]1O)OC(=O)CCCCCCCc1ccc(OC)cc1.

What is the InChIKey of [(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate?

The InChIKey is FNMBGENMCQJWAM-FXBVOUFBSA-N. The full InChI is InChI=1S/C50H79NO11/c1-4-5-6-7-8-9-10-15-20-25-42(60-45(54)26-21-16-11-13-18-23-38-28-32-40(58-2)33-29-38)36-44(53)51-47-49(48(56)43(37-52)61-50(47)57)62-46(55)27-22-17-12-14-19-24-39-30-34-41(59-3)35-31-39/h28-35,42-43,47-50,52,56-57H,4-27,36-37H2,1-3H3,(H,51,53)/t42-,43+,47+,48+,49+,50+/m0/s1.

What are the key properties of [(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate?

[(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate has a molecular weight of 870.18 g/mol, XLogP of 8.86, 34 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-3-[[(3S)-3-[8-(4-methoxyphenyl)octanoyloxy]tetradecanoyl]amino]oxan-4-yl] 8-(4-methoxyphenyl)octanoate is sourced from PubChem (CID 57267531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).