[(1S,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate

C40H62O15 — CID 90894529

About [(1S,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate

[(1S,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate (PubChem CID 90894529) has the molecular formula C40H62O15 and a molecular weight of 782.92 g/mol. Its IUPAC name is [(1S,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate.

Molecular Properties

• Compound Name: [(1S,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
• PubChem CID: 90894529
• Molecular Formula: C40H62O15
• Molecular Weight: 782.92 g/mol
• Exact Mass: 782.41
• IUPAC Name: [(1S,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
• SMILES: C=CCOC(=O)C[C@H]1CC2CCOCC[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]3CC(=CC(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O3)C(C)(C)C=C[C@H](O2)O1
• InChI: InChI=1S/C40H62O15/c1-6-8-9-10-11-12-33(43)54-38-27(21-34(44)48-5)20-31-24-32(26-41)51-36(46)22-28(42)14-18-49-19-15-29-23-30(25-35(45)50-17-7-2)53-37(52-29)13-16-39(3,4)40(38,47)55-31/h7,13,16,21,28-32,37-38,41-42,47H,2,6,8-12,14-15,17-20,22-26H2,1,3-5H3/t28-,29?,30-,31+,32-,37-,38+,40-/m1/s1
• InChIKey: PYSRUYPBFSUCIM-OCHGXZRISA-N
• XLogP: 3.89
• TPSA: 202.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.92
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?

The IUPAC name of [(1S,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate (CID 90894529) is [(1S,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate.

What is the SMILES notation for [(1S,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?

The canonical SMILES for [(1S,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate is C=CCOC(=O)C[C@H]1CC2CCOCC[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]3CC(=CC(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O3)C(C)(C)C=C[C@H](O2)O1.

What is the InChIKey of [(1S,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?

The InChIKey is PYSRUYPBFSUCIM-OCHGXZRISA-N. The full InChI is InChI=1S/C40H62O15/c1-6-8-9-10-11-12-33(43)54-38-27(21-34(44)48-5)20-31-24-32(26-41)51-36(46)22-28(42)14-18-49-19-15-29-23-30(25-35(45)50-17-7-2)53-37(52-29)13-16-39(3,4)40(38,47)55-31/h7,13,16,21,28-32,37-38,41-42,47H,2,6,8-12,14-15,17-20,22-26H2,1,3-5H3/t28-,29?,30-,31+,32-,37-,38+,40-/m1/s1.

What are the key properties of [(1S,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate?

[(1S,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate has a molecular weight of 782.92 g/mol, XLogP of 3.89, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,7R,15R,19R,21S,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-7-(2-oxo-2-prop-2-enoxyethyl)-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate is sourced from PubChem (CID 90894529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).