[(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate

C43H64O8 — CID 162941527

About [(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate

[(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate (PubChem CID 162941527) has the molecular formula C43H64O8 and a molecular weight of 708.98 g/mol. Its IUPAC name is [(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate
• PubChem CID: 162941527
• Molecular Formula: C43H64O8
• Molecular Weight: 708.98 g/mol
• Exact Mass: 708.46
• IUPAC Name: [(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate
• SMILES: C/C=C(\C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@H](C=C(COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)C[C@]4(O)C(=O)C(C)=C[C@H]34)[C@H]1C2(C)C
• InChI: InChI=1S/C43H64O8/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(44)50-28-32-26-33-36-40(6,7)43(36,51-39(47)29(3)9-2)38(46)31(5)42(33,49)34-25-30(4)37(45)41(34,48)27-32/h9,13-14,16-17,25-26,31,33-34,36,38,46,48-49H,8,10-12,15,18-24,27-28H2,1-7H3/b14-13+,17-16+,29-9+/t31-,33-,34+,36+,38-,41-,42-,43-/m1/s1
• InChIKey: XVWMMWFBGOHQFS-LSVZDXHNSA-N
• XLogP: 7.81
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.98
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate?

The IUPAC name of [(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate (CID 162941527) is [(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate.

What is the SMILES notation for [(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate?

The canonical SMILES for [(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate is C/C=C(\C)C(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@H](C=C(COC(=O)CCCCCCC/C=C/C/C=C/CCCCC)C[C@]4(O)C(=O)C(C)=C[C@H]34)[C@H]1C2(C)C.

What is the InChIKey of [(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate?

The InChIKey is XVWMMWFBGOHQFS-LSVZDXHNSA-N. The full InChI is InChI=1S/C43H64O8/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(44)50-28-32-26-33-36-40(6,7)43(36,51-39(47)29(3)9-2)38(46)31(5)42(33,49)34-25-30(4)37(45)41(34,48)27-32/h9,13-14,16-17,25-26,31,33-34,36,38,46,48-49H,8,10-12,15,18-24,27-28H2,1-7H3/b14-13+,17-16+,29-9+/t31-,33-,34+,36+,38-,41-,42-,43-/m1/s1.

What are the key properties of [(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate?

[(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 708.98 g/mol, XLogP of 7.81, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,6R,10R,11S,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 162941527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).