methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate

C58H96O17Si2 — CID 138976274

About methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate

methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate (PubChem CID 138976274) has the molecular formula C58H96O17Si2 and a molecular weight of 1121.56 g/mol. Its IUPAC name is methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate
• PubChem CID: 138976274
• Molecular Formula: C58H96O17Si2
• Molecular Weight: 1121.56 g/mol
• Exact Mass: 1120.62
• IUPAC Name: methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate
• SMILES: CC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)O[Si](CC)(CC)CC)C[C@@H]2C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O2)[C@H](C)/C=C/CCCC=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/C58H96O17Si2/c1-16-76(17-2,18-3)74-40(8)50-35-46-32-44(33-53(62)66-14)55(69-42(10)60)58(64,73-46)39(7)27-25-23-22-24-26-28-45-29-43(31-52(61)65-13)30-49(70-45)38-57(67-15)56(11,12)51(68-41(9)59)36-47(72-57)34-48(37-54(63)71-50)75-77(19-4,20-5)21-6/h25-28,31,33,39-40,45-51,55,64H,16-24,29-30,32,34-38H2,1-15H3/b27-25+,28-26?,43-31+,44-33+/t39-,40-,45+,46+,47-,48-,49+,50-,51+,55+,57+,58+/m1/s1
• InChIKey: HBHIAOQNSFYVBU-HUQXBCBCSA-N
• XLogP: 10.44
• TPSA: 207.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.56
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate?

The IUPAC name of methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate (CID 138976274) is methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate.

What is the SMILES notation for methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate?

The canonical SMILES for methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate is CC[Si](CC)(CC)O[C@H]1CC(=O)O[C@@H]([C@@H](C)O[Si](CC)(CC)CC)C[C@@H]2C/C(=C\C(=O)OC)[C@H](OC(C)=O)[C@@](O)(O2)[C@H](C)/C=C/CCCC=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,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate?

The InChIKey is HBHIAOQNSFYVBU-HUQXBCBCSA-N. The full InChI is InChI=1S/C58H96O17Si2/c1-16-76(17-2,18-3)74-40(8)50-35-46-32-44(33-53(62)66-14)55(69-42(10)60)58(64,73-46)39(7)27-25-23-22-24-26-28-45-29-43(31-52(61)65-13)30-49(70-45)38-57(67-15)56(11,12)51(68-41(9)59)36-47(72-57)34-48(37-54(63)71-50)75-77(19-4,20-5)21-6/h25-28,31,33,39-40,45-51,55,64H,16-24,29-30,32,34-38H2,1-15H3/b27-25+,28-26?,43-31+,44-33+/t39-,40-,45+,46+,47-,48-,49+,50-,51+,55+,57+,58+/m1/s1.

What are the key properties of methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate?

methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate has a molecular weight of 1121.56 g/mol, XLogP of 10.44, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,20R,21E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20-trimethyl-11-oxo-9-triethylsilyloxy-13-[(1R)-1-triethylsilyloxyethyl]-12,32,33,34-tetraoxatetracyclo[26.3.1.13,7.115,19]tetratriaconta-21,26-dien-30-ylidene]acetate is sourced from PubChem (CID 138976274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).