(2R,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid

C27H46O10 — CID 101047262

About (2R,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid

(2R,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid (PubChem CID 101047262) has the molecular formula C27H46O10 and a molecular weight of 530.66 g/mol. Its IUPAC name is (2R,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid
• PubChem CID: 101047262
• Molecular Formula: C27H46O10
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.31
• IUPAC Name: (2R,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid
• SMILES: C=C1C(=O)O[C@H](CCCCCCCCCCCCC[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C(=O)O
• InChI: InChI=1S/C27H46O10/c1-17(35-27-24(31)23(30)22(29)20(16-28)37-27)14-12-10-8-6-4-3-5-7-9-11-13-15-19-21(25(32)33)18(2)26(34)36-19/h17,19-24,27-31H,2-16H2,1H3,(H,32,33)/t17-,19-,20-,21+,22-,23+,24-,27-/m1/s1
• InChIKey: BQMKIYAUBIGCRK-IERFHKNFSA-N
• XLogP: 2.45
• TPSA: 162.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid?

The IUPAC name of (2R,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid (CID 101047262) is (2R,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid.

What is the SMILES notation for (2R,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid?

The canonical SMILES for (2R,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid is C=C1C(=O)O[C@H](CCCCCCCCCCCCC[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1C(=O)O.

What is the InChIKey of (2R,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid?

The InChIKey is BQMKIYAUBIGCRK-IERFHKNFSA-N. The full InChI is InChI=1S/C27H46O10/c1-17(35-27-24(31)23(30)22(29)20(16-28)37-27)14-12-10-8-6-4-3-5-7-9-11-13-15-19-21(25(32)33)18(2)26(34)36-19/h17,19-24,27-31H,2-16H2,1H3,(H,32,33)/t17-,19-,20-,21+,22-,23+,24-,27-/m1/s1.

What are the key properties of (2R,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid?

(2R,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid has a molecular weight of 530.66 g/mol, XLogP of 2.45, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-4-methylidene-5-oxo-2-[(14R)-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylic acid is sourced from PubChem (CID 101047262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).