methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate

C50H84O13Si2 — CID 25146858

About methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate

methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate (PubChem CID 25146858) has the molecular formula C50H84O13Si2 and a molecular weight of 949.38 g/mol. Its IUPAC name is methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate
• PubChem CID: 25146858
• Molecular Formula: C50H84O13Si2
• Molecular Weight: 949.38 g/mol
• Exact Mass: 948.55
• IUPAC Name: methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate
• SMILES: CC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C/C(=C\C(=O)OC)C#CC(C)(C)/C=C/[C@H]2C/C(=C\C(=O)OC)C[C@@H](C[C@]3(OC)O[C@H](C1)C[C@H](O)C3(C)C)O2
• InChI: InChI=1S/C50H84O13Si2/c1-17-65(18-2,19-3)63-40-30-39-31-43(52)49(10,11)50(58-14,61-39)33-41-26-36(28-45(54)57-13)25-38(59-41)21-23-48(8,9)22-20-35(27-44(53)56-12)24-37(51)29-42(60-46(55)32-40)34(4)62-64(15,16)47(5,6)7/h21,23,27-28,34,37-43,51-52H,17-19,24-26,29-33H2,1-16H3/b23-21+,35-27-,36-28+/t34-,37+,38+,39-,40-,41+,42-,43+,50+/m1/s1
• InChIKey: WOUUMXQVKRTYCH-TXTKHAMISA-N
• XLogP: 8.87
• TPSA: 165.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.38
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate?

The IUPAC name of methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate (CID 25146858) is methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate.

What is the SMILES notation for methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate?

The canonical SMILES for methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate is CC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@@H](O)C/C(=C\C(=O)OC)C#CC(C)(C)/C=C/[C@H]2C/C(=C\C(=O)OC)C[C@@H](C[C@]3(OC)O[C@H](C1)C[C@H](O)C3(C)C)O2.

What is the InChIKey of methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate?

The InChIKey is WOUUMXQVKRTYCH-TXTKHAMISA-N. The full InChI is InChI=1S/C50H84O13Si2/c1-17-65(18-2,19-3)63-40-30-39-31-43(52)49(10,11)50(58-14,61-39)33-41-26-36(28-45(54)57-13)25-38(59-41)21-23-48(8,9)22-20-35(27-44(53)56-12)24-37(51)29-42(60-46(55)32-40)34(4)62-64(15,16)47(5,6)7/h21,23,27-28,34,37-43,51-52H,17-19,24-26,29-33H2,1-16H3/b23-21+,35-27-,36-28+/t34-,37+,38+,39-,40-,41+,42-,43+,50+/m1/s1.

What are the key properties of methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate?

methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate has a molecular weight of 949.38 g/mol, XLogP of 8.87, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,21E,23R)-13-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5,15-dihydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-11-oxo-9-triethylsilyloxy-12,27,28-trioxatricyclo[21.3.1.13,7]octacos-21-en-18-yn-25-ylidene]acetate is sourced from PubChem (CID 25146858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).