methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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

C59H98O17Si2 — CID 102401631

IUPACmethyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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
SMILESCC[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(C)(C)/C=C/CCC/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
InChIInChI=1S/C59H98O17Si2/c1-17-77(18-2,19-3)75-40(7)50-36-46-33-44(34-53(63)67-15)55(70-42(9)61)59(65,74-46)56(10,11)29-27-25-23-24-26-28-45-30-43(32-52(62)66-14)31-49(71-45)39-58(68-16)57(12,13)51(69-41(8)60)37-47(73-58)35-48(38-54(64)72-50)76-78(20-4,21-5)22-6/h26-29,32,34,40,45-51,55,65H,17-25,30-31,33,35-39H2,1-16H3/b28-26+,29-27+,43-32+,44-34+/t40-,45+,46+,47-,48-,49+,50-,51+,55+,58+,59-/m1/s1
InChIKeySEXWTOPQSRRGIQ-YGGWOWKUSA-N
MW1135.59 g/mol
LogP10.83
Rot. Bonds16

About methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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 102401631) has the molecular formula C59H98O17Si2 and a molecular weight of 1135.59 g/mol. Its IUPAC name is methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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 Namemethyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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 CID102401631
Molecular FormulaC59H98O17Si2
Molecular Weight1135.59 g/mol
Exact Mass1134.63
IUPAC Namemethyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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
SMILESCC[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(C)(C)/C=C/CCC/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
InChIInChI=1S/C59H98O17Si2/c1-17-77(18-2,19-3)75-40(7)50-36-46-33-44(34-53(63)67-15)55(70-42(9)61)59(65,74-46)56(10,11)29-27-25-23-24-26-28-45-30-43(32-52(62)66-14)31-49(71-45)39-58(68-16)57(12,13)51(69-41(8)60)37-47(73-58)35-48(38-54(64)72-50)76-78(20-4,21-5)22-6/h26-29,32,34,40,45-51,55,65H,17-25,30-31,33,35-39H2,1-16H3/b28-26+,29-27+,43-32+,44-34+/t40-,45+,46+,47-,48-,49+,50-,51+,55+,58+,59-/m1/s1
InChIKeySEXWTOPQSRRGIQ-YGGWOWKUSA-N
XLogP10.83
TPSA207.11 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.59
LogP ≤ 510.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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'}

Analyze methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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 102401631) is methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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(C)(C)/C=C/CCC/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,5S,7S,9R,13R,15S,17E,18S,19S,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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 SEXWTOPQSRRGIQ-YGGWOWKUSA-N. The full InChI is InChI=1S/C59H98O17Si2/c1-17-77(18-2,19-3)75-40(7)50-36-46-33-44(34-53(63)67-15)55(70-42(9)61)59(65,74-46)56(10,11)29-27-25-23-24-26-28-45-30-43(32-52(62)66-14)31-49(71-45)39-58(68-16)57(12,13)51(69-41(8)60)37-47(73-58)35-48(38-54(64)72-50)76-78(20-4,21-5)22-6/h26-29,32,34,40,45-51,55,65H,17-25,30-31,33,35-39H2,1-16H3/b28-26+,29-27+,43-32+,44-34+/t40-,45+,46+,47-,48-,49+,50-,51+,55+,58+,59-/m1/s1.
What are the key properties of methyl (2Z)-2-[(1S,3S,5S,7S,9R,13R,15S,17E,18S,19S,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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 1135.59 g/mol, XLogP of 10.83, 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,21E,26E,28R)-5,18-diacetyloxy-19-hydroxy-3-methoxy-17-(2-methoxy-2-oxoethylidene)-4,4,20,20-tetramethyl-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 102401631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).