(2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-3-hexadecoxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal

C34H64O16 — CID 145121650

About (2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-3-hexadecoxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal

(2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-3-hexadecoxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal (PubChem CID 145121650) has the molecular formula C34H64O16 and a molecular weight of 728.87 g/mol. Its IUPAC name is (2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-3-hexadecoxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-3-hexadecoxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal
• PubChem CID: 145121650
• Molecular Formula: C34H64O16
• Molecular Weight: 728.87 g/mol
• Exact Mass: 728.42
• IUPAC Name: (2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-3-hexadecoxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal
• SMILES: CCCCCCCCCCCCCCCCO[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C34H64O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-46-32-30(44)28(42)24(20-48-33-31(45)29(43)27(41)23(18-36)49-33)50-34(32)47-19-22(38)26(40)25(39)21(37)17-35/h17,21-34,36-45H,2-16,18-20H2,1H3/t21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-/m0/s1
• InChIKey: KHHIKPKLXWPKAP-BUNNUEHNSA-N
• XLogP: -1.22
• TPSA: 265.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.87
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-3-hexadecoxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal?

The IUPAC name of (2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-3-hexadecoxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal (CID 145121650) is (2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-3-hexadecoxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal.

What is the SMILES notation for (2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-3-hexadecoxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal?

The canonical SMILES for (2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-3-hexadecoxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal is CCCCCCCCCCCCCCCCO[C@H]1[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-3-hexadecoxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal?

The InChIKey is KHHIKPKLXWPKAP-BUNNUEHNSA-N. The full InChI is InChI=1S/C34H64O16/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-46-32-30(44)28(42)24(20-48-33-31(45)29(43)27(41)23(18-36)49-33)50-34(32)47-19-22(38)26(40)25(39)21(37)17-35/h17,21-34,36-45H,2-16,18-20H2,1H3/t21-,22+,23+,24+,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-/m0/s1.

What are the key properties of (2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-3-hexadecoxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal?

(2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-3-hexadecoxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal has a molecular weight of 728.87 g/mol, XLogP of -1.22, 27 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-6-[(2S,3R,4S,5S,6R)-3-hexadecoxy-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5-tetrahydroxyhexanal is sourced from PubChem (CID 145121650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).