[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate

C29H54O13 — CID 140568587

About [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate

[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate (PubChem CID 140568587) has the molecular formula C29H54O13 and a molecular weight of 610.74 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate
• PubChem CID: 140568587
• Molecular Formula: C29H54O13
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.36
• IUPAC Name: [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate
• SMILES: CCCCCCCCCCCCCCCCC(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C29H54O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(33)41-29(27(38)25(36)23(34)20(17-30)40-29)42-28(19-32)26(37)24(35)21(18-31)39-28/h20-21,23-27,30-32,34-38H,2-19H2,1H3/t20-,21-,23-,24-,25+,26+,27-,28?,29+/m1/s1
• InChIKey: SAKTZVDXGSRSCK-YYWBHXPSSA-N
• XLogP: 0.35
• TPSA: 215.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate (CID 140568587) is [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate.

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

The canonical SMILES for [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate is CCCCCCCCCCCCCCCCC(=O)O[C@@]1(OC2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is SAKTZVDXGSRSCK-YYWBHXPSSA-N. The full InChI is InChI=1S/C29H54O13/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(33)41-29(27(38)25(36)23(34)20(17-30)40-29)42-28(19-32)26(37)24(35)21(18-31)39-28/h20-21,23-27,30-32,34-38H,2-19H2,1H3/t20-,21-,23-,24-,25+,26+,27-,28?,29+/m1/s1.

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

[(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate has a molecular weight of 610.74 g/mol, XLogP of 0.35, 21 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-2-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] heptadecanoate is sourced from PubChem (CID 140568587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).