[(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate

C28H53NO11 — CID 59435884

About [(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate

[(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate (PubChem CID 59435884) has the molecular formula C28H53NO11 and a molecular weight of 579.73 g/mol. Its IUPAC name is [(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate
• PubChem CID: 59435884
• Molecular Formula: C28H53NO11
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.36
• IUPAC Name: [(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC1[C@H](O)C(O)C(O)[C@H](O)[C@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1N
• InChI: InChI=1S/C28H53NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(31)39-26-24(36)22(34)23(35)25(37)27(26)40-28-19(29)21(33)20(32)17(16-30)38-28/h17,19-28,30,32-37H,2-16,29H2,1H3/t17?,19?,20-,21+,22?,23?,24+,25-,26?,27+,28-/m0/s1
• InChIKey: SYRAGACLISMOJR-YGMGRBPSSA-N
• XLogP: -0.01
• TPSA: 212.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate?

The IUPAC name of [(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate (CID 59435884) is [(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate.

What is the SMILES notation for [(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate?

The canonical SMILES for [(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1[C@H](O)C(O)C(O)[C@H](O)[C@H]1O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1N.

What is the InChIKey of [(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate?

The InChIKey is SYRAGACLISMOJR-YGMGRBPSSA-N. The full InChI is InChI=1S/C28H53NO11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(31)39-26-24(36)22(34)23(35)25(37)27(26)40-28-19(29)21(33)20(32)17(16-30)38-28/h17,19-28,30,32-37H,2-16,29H2,1H3/t17?,19?,20-,21+,22?,23?,24+,25-,26?,27+,28-/m0/s1.

What are the key properties of [(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate?

[(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate has a molecular weight of 579.73 g/mol, XLogP of -0.01, 18 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate is sourced from PubChem (CID 59435884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).