[(2E,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate

C34H60O15 — CID 56658115

About [(2E,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate

[(2E,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate (PubChem CID 56658115) has the molecular formula C34H60O15 and a molecular weight of 708.84 g/mol. Its IUPAC name is [(2E,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate.

Molecular Properties

• Compound Name: [(2E,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate
• PubChem CID: 56658115
• Molecular Formula: C34H60O15
• Molecular Weight: 708.84 g/mol
• Exact Mass: 708.39
• IUPAC Name: [(2E,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate
• SMILES: CC(=O)O[C@@H](C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@](C)(O)CCC=C(C)C)/C(C)=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)COCC=C(C)C
• InChI: InChI=1S/C34H60O15/c1-19(2)9-8-12-34(7,44)27(49-33-31(43)30(42)29(41)26(17-36)48-33)15-25(47-22(6)37)21(5)11-14-46-32(28(40)23(38)16-35)24(39)18-45-13-10-20(3)4/h9-11,23-33,35-36,38-44H,8,12-18H2,1-7H3/b21-11+/t23-,24-,25+,26-,27+,28-,29-,30+,31+,32-,33+,34-/m1/s1
• InChIKey: UOOFXJVJPNMEGM-YUIMFRBKSA-N
• XLogP: -0.62
• TPSA: 245.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.84
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate?

The IUPAC name of [(2E,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate (CID 56658115) is [(2E,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate.

What is the SMILES notation for [(2E,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate?

The canonical SMILES for [(2E,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate is CC(=O)O[C@@H](C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@](C)(O)CCC=C(C)C)/C(C)=C/CO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)COCC=C(C)C.

What is the InChIKey of [(2E,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate?

The InChIKey is UOOFXJVJPNMEGM-YUIMFRBKSA-N. The full InChI is InChI=1S/C34H60O15/c1-19(2)9-8-12-34(7,44)27(49-33-31(43)30(42)29(41)26(17-36)48-33)15-25(47-22(6)37)21(5)11-14-46-32(28(40)23(38)16-35)24(39)18-45-13-10-20(3)4/h9-11,23-33,35-36,38-44H,8,12-18H2,1-7H3/b21-11+/t23-,24-,25+,26-,27+,28-,29-,30+,31+,32-,33+,34-/m1/s1.

What are the key properties of [(2E,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate?

[(2E,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate has a molecular weight of 708.84 g/mol, XLogP of -0.62, 22 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4S,6S,7R)-7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate is sourced from PubChem (CID 56658115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).