3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(3R,4Z,6Z,8R,10R,12S,14E,16Z,18E,20R)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one

C41H64O9 — CID 162890467

About 3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(3R,4Z,6Z,8R,10R,12S,14E,16Z,18E,20R)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one

3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(3R,4Z,6Z,8R,10R,12S,14E,16Z,18E,20R)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one (PubChem CID 162890467) has the molecular formula C41H64O9 and a molecular weight of 700.95 g/mol. Its IUPAC name is 3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(3R,4Z,6Z,8R,10R,12S,14E,16Z,18E,20R)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one.

Molecular Properties

• Compound Name: 3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(3R,4Z,6Z,8R,10R,12S,14E,16Z,18E,20R)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one
• PubChem CID: 162890467
• Molecular Formula: C41H64O9
• Molecular Weight: 700.95 g/mol
• Exact Mass: 700.46
• IUPAC Name: 3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(3R,4Z,6Z,8R,10R,12S,14E,16Z,18E,20R)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one
• SMILES: CC[C@@H](C)/C=C(C)/C=C\C=C(/C)C[C@@H](C)C[C@@H](C)C[C@H](/C=C(C)\C=C/[C@@H](O)C(C)(C)c1cc(O)c([C@@H]2O[C@@H](CO)C[C@@H](O)[C@H]2O)c(=O)o1)CO
• InChI: InChI=1S/C41H64O9/c1-10-25(2)16-26(3)12-11-13-27(4)17-29(6)18-30(7)20-31(23-42)19-28(5)14-15-35(46)41(8,9)36-22-33(44)37(40(48)50-36)39-38(47)34(45)21-32(24-43)49-39/h11-16,19,22,25,29-32,34-35,38-39,42-47H,10,17-18,20-21,23-24H2,1-9H3/b12-11-,15-14-,26-16+,27-13+,28-19-/t25-,29-,30-,31+,32-,34-,35-,38-,39+/m1/s1
• InChIKey: RFFNWAQLYUMOFF-VPHADYBPSA-N
• XLogP: 6.58
• TPSA: 160.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	700.95
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(3R,4Z,6Z,8R,10R,12S,14E,16Z,18E,20R)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one?

The IUPAC name of 3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(3R,4Z,6Z,8R,10R,12S,14E,16Z,18E,20R)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one (CID 162890467) is 3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(3R,4Z,6Z,8R,10R,12S,14E,16Z,18E,20R)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one.

What is the SMILES notation for 3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(3R,4Z,6Z,8R,10R,12S,14E,16Z,18E,20R)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one?

The canonical SMILES for 3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(3R,4Z,6Z,8R,10R,12S,14E,16Z,18E,20R)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one is CC[C@@H](C)/C=C(C)/C=C\C=C(/C)C[C@@H](C)C[C@@H](C)C[C@H](/C=C(C)\C=C/[C@@H](O)C(C)(C)c1cc(O)c([C@@H]2O[C@@H](CO)C[C@@H](O)[C@H]2O)c(=O)o1)CO.

What is the InChIKey of 3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(3R,4Z,6Z,8R,10R,12S,14E,16Z,18E,20R)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one?

The InChIKey is RFFNWAQLYUMOFF-VPHADYBPSA-N. The full InChI is InChI=1S/C41H64O9/c1-10-25(2)16-26(3)12-11-13-27(4)17-29(6)18-30(7)20-31(23-42)19-28(5)14-15-35(46)41(8,9)36-22-33(44)37(40(48)50-36)39-38(47)34(45)21-32(24-43)49-39/h11-16,19,22,25,29-32,34-35,38-39,42-47H,10,17-18,20-21,23-24H2,1-9H3/b12-11-,15-14-,26-16+,27-13+,28-19-/t25-,29-,30-,31+,32-,34-,35-,38-,39+/m1/s1.

What are the key properties of 3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(3R,4Z,6Z,8R,10R,12S,14E,16Z,18E,20R)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one?

3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(3R,4Z,6Z,8R,10R,12S,14E,16Z,18E,20R)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one has a molecular weight of 700.95 g/mol, XLogP of 6.58, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(3R,4Z,6Z,8R,10R,12S,14E,16Z,18E,20R)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12,14,18,20-heptamethyldocosa-4,6,14,16,18-pentaen-2-yl]pyran-2-one is sourced from PubChem (CID 162890467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).