[(1S,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate

C39H64O13 — CID 23232670

About [(1S,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate

[(1S,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate (PubChem CID 23232670) has the molecular formula C39H64O13 and a molecular weight of 740.93 g/mol. Its IUPAC name is [(1S,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate.

Molecular Properties

• Compound Name: [(1S,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
• PubChem CID: 23232670
• Molecular Formula: C39H64O13
• Molecular Weight: 740.93 g/mol
• Exact Mass: 740.43
• IUPAC Name: [(1S,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
• SMILES: CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)CCO[C@H](C(C)(C)C)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3
• InChI: InChI=1S/C39H64O13/c1-8-9-10-11-12-13-32(42)51-36-26(21-33(43)46-7)20-29-23-30(25-40)49-34(44)22-27(41)15-18-47-31(37(2,3)4)24-28-16-19-48-35(50-28)14-17-38(5,6)39(36,45)52-29/h14,17,21,27-31,35-36,40-41,45H,8-13,15-16,18-20,22-25H2,1-7H3/b17-14+,26-21+/t27-,28+,29+,30-,31+,35+,36+,39-/m1/s1
• InChIKey: HWWKIIVDIGCUPK-VZIAKXSPSA-N
• XLogP: 4.82
• TPSA: 176.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.93
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?

The IUPAC name of [(1S,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate (CID 23232670) is [(1S,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate.

What is the SMILES notation for [(1S,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?

The canonical SMILES for [(1S,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate is CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)CCO[C@H](C(C)(C)C)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3.

What is the InChIKey of [(1S,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?

The InChIKey is HWWKIIVDIGCUPK-VZIAKXSPSA-N. The full InChI is InChI=1S/C39H64O13/c1-8-9-10-11-12-13-32(42)51-36-26(21-33(43)46-7)20-29-23-30(25-40)49-34(44)22-27(41)15-18-47-31(37(2,3)4)24-28-16-19-48-35(50-28)14-17-38(5,6)39(36,45)52-29/h14,17,21,27-31,35-36,40-41,45H,8-13,15-16,18-20,22-25H2,1-7H3/b17-14+,26-21+/t27-,28+,29+,30-,31+,35+,36+,39-/m1/s1.

What are the key properties of [(1S,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?

[(1S,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate has a molecular weight of 740.93 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3Z,5S,9S,11S,15R,19R,21S,23E,24S)-11-tert-butyl-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate is sourced from PubChem (CID 23232670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).