1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one

C31H58O11 — CID 158868203

About 1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one

1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one (PubChem CID 158868203) has the molecular formula C31H58O11 and a molecular weight of 606.79 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one.

Molecular Properties

• Compound Name: 1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one
• PubChem CID: 158868203
• Molecular Formula: C31H58O11
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.40
• IUPAC Name: 1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one
• SMILES: CCCCCCCCCCCCCCCCCC(=O)CC1[C@@H](O[C@]2(CO)O[C@H](CO)C(O)[C@H]2O)OC(CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C31H58O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(35)18-23-26(36)27(37)24(19-32)40-30(23)42-31(21-34)29(39)28(38)25(20-33)41-31/h23-30,32-34,36-39H,2-21H2,1H3/t23?,24?,25-,26+,27-,28?,29-,30-,31+/m1/s1
• InChIKey: NNRPKHKEBFNAAM-PUWAYUOWSA-N
• XLogP: 2.08
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	7
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 1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one?

The IUPAC name of 1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one (CID 158868203) is 1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one.

What is the SMILES notation for 1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one?

The canonical SMILES for 1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one is CCCCCCCCCCCCCCCCCC(=O)CC1[C@@H](O[C@]2(CO)O[C@H](CO)C(O)[C@H]2O)OC(CO)[C@@H](O)[C@H]1O.

What is the InChIKey of 1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one?

The InChIKey is NNRPKHKEBFNAAM-PUWAYUOWSA-N. The full InChI is InChI=1S/C31H58O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(35)18-23-26(36)27(37)24(19-32)40-30(23)42-31(21-34)29(39)28(38)25(20-33)41-31/h23-30,32-34,36-39H,2-21H2,1H3/t23?,24?,25-,26+,27-,28?,29-,30-,31+/m1/s1.

What are the key properties of 1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one?

1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one has a molecular weight of 606.79 g/mol, XLogP of 2.08, 23 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5S)-2-[(2S,3R,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]nonadecan-2-one is sourced from PubChem (CID 158868203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).