(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid

C33H46O13 — CID 101114169

About (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid

(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid (PubChem CID 101114169) has the molecular formula C33H46O13 and a molecular weight of 650.72 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid.

Molecular Properties

• Compound Name: (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
• PubChem CID: 101114169
• Molecular Formula: C33H46O13
• Molecular Weight: 650.72 g/mol
• Exact Mass: 650.29
• IUPAC Name: (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid
• SMILES: CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C33H46O13/c1-18(11-7-13-20(3)31(41)42)9-5-6-10-19(2)12-8-14-21(4)32(43)46-33-30(40)29(39)26(36)23(45-33)16-15-22-25(35)28(38)27(37)24(17-34)44-22/h5-14,22-30,33-40H,15-17H2,1-4H3,(H,41,42)/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23+,24+,25-,26+,27+,28+,29-,30+,33-/m0/s1
• InChIKey: FXHYPYXQRJHTGE-ZVJXWEFXSA-N
• XLogP: 0.50
• TPSA: 223.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.72
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid?

The IUPAC name of (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid (CID 101114169) is (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid.

What is the SMILES notation for (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid?

The canonical SMILES for (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid is CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid?

The InChIKey is FXHYPYXQRJHTGE-ZVJXWEFXSA-N. The full InChI is InChI=1S/C33H46O13/c1-18(11-7-13-20(3)31(41)42)9-5-6-10-19(2)12-8-14-21(4)32(43)46-33-30(40)29(39)26(36)23(45-33)16-15-22-25(35)28(38)27(37)24(17-34)44-22/h5-14,22-30,33-40H,15-17H2,1-4H3,(H,41,42)/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23+,24+,25-,26+,27+,28+,29-,30+,33-/m0/s1.

What are the key properties of (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid?

(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid has a molecular weight of 650.72 g/mol, XLogP of 0.50, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxo-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]oxan-2-yl]oxyhexadeca-2,4,6,8,10,12,14-heptaenoic acid is sourced from PubChem (CID 101114169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).