methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate

C52H86O14Si2 — CID 50905980

About methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate

methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate (PubChem CID 50905980) has the molecular formula C52H86O14Si2 and a molecular weight of 991.42 g/mol. Its IUPAC name is methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate
• PubChem CID: 50905980
• Molecular Formula: C52H86O14Si2
• Molecular Weight: 991.42 g/mol
• Exact Mass: 990.56
• IUPAC Name: methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-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]2C/C(=C\C(=O)OC)C=C(O2)C(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](OC(C)=O)C3(C)C)O2
• InChI: InChI=1S/C52H86O14Si2/c1-18-68(19-2,20-3)66-41-29-40-31-45(60-35(5)53)51(11,12)52(59-15,64-40)33-42-25-36(27-46(54)57-13)23-38(61-42)21-22-50(9,10)44-26-37(28-47(55)58-14)24-39(62-44)30-43(63-48(56)32-41)34(4)65-67(16,17)49(6,7)8/h21-22,26-28,34,38-43,45H,18-20,23-25,29-33H2,1-17H3/b22-21+,36-27+,37-28+/t34-,38+,39+,40-,41-,42+,43-,45+,52+/m1/s1
• InChIKey: GSMGRYXTFMWUOE-NWYWOSDYSA-N
• XLogP: 10.36
• TPSA: 160.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.42
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate?

The IUPAC name of methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate (CID 50905980) is methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate.

What is the SMILES notation for methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate?

The canonical SMILES for methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-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]2C/C(=C\C(=O)OC)C=C(O2)C(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](OC(C)=O)C3(C)C)O2.

What is the InChIKey of methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate?

The InChIKey is GSMGRYXTFMWUOE-NWYWOSDYSA-N. The full InChI is InChI=1S/C52H86O14Si2/c1-18-68(19-2,20-3)66-41-29-40-31-45(60-35(5)53)51(11,12)52(59-15,64-40)33-42-25-36(27-46(54)57-13)23-38(61-42)21-22-50(9,10)44-26-37(28-47(55)58-14)24-39(62-44)30-43(63-48(56)32-41)34(4)65-67(16,17)49(6,7)8/h21-22,26-28,34,38-43,45H,18-20,23-25,29-33H2,1-17H3/b22-21+,36-27+,37-28+/t34-,38+,39+,40-,41-,42+,43-,45+,52+/m1/s1.

What are the key properties of methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate?

methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate has a molecular weight of 991.42 g/mol, XLogP of 10.36, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(1S,3S,7R,8E,13E,15S,17R,21R,23S,25S)-25-acetyloxy-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methoxy-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-21-triethylsilyloxy-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosa-8,11-dien-5-ylidene]acetate is sourced from PubChem (CID 50905980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).