14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one

C30H50O10 — CID 101420403

About 14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one

14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one (PubChem CID 101420403) has the molecular formula C30H50O10 and a molecular weight of 570.72 g/mol. Its IUPAC name is 14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one.

Molecular Properties

• Compound Name: 14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one
• PubChem CID: 101420403
• Molecular Formula: C30H50O10
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.34
• IUPAC Name: 14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one
• SMILES: CCCCC(CCCCCCCCCCCCC(=O)c1c(O)cc(O)cc1O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C30H50O10/c1-2-3-14-21(39-30-29(38)28(37)27(36)25(19-31)40-30)15-12-10-8-6-4-5-7-9-11-13-16-22(33)26-23(34)17-20(32)18-24(26)35/h17-18,21,25,27-32,34-38H,2-16,19H2,1H3/t21?,25-,27-,28+,29+,30?/m1/s1
• InChIKey: CPCIFABEQGTMRO-YFDXVWRWSA-N
• XLogP: 4.04
• TPSA: 177.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one?

The IUPAC name of 14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one (CID 101420403) is 14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one.

What is the SMILES notation for 14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one?

The canonical SMILES for 14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one is CCCCC(CCCCCCCCCCCCC(=O)c1c(O)cc(O)cc1O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one?

The InChIKey is CPCIFABEQGTMRO-YFDXVWRWSA-N. The full InChI is InChI=1S/C30H50O10/c1-2-3-14-21(39-30-29(38)28(37)27(36)25(19-31)40-30)15-12-10-8-6-4-5-7-9-11-13-16-22(33)26-23(34)17-20(32)18-24(26)35/h17-18,21,25,27-32,34-38H,2-16,19H2,1H3/t21?,25-,27-,28+,29+,30?/m1/s1.

What are the key properties of 14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one?

14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one has a molecular weight of 570.72 g/mol, XLogP of 4.04, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one is sourced from PubChem (CID 101420403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).