trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate

C40H72O8Si — CID 134969796

IUPACtrans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C[C@H](O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)[C@H](/C=C\C=C\C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CCC[C@H]1C(=O)OC)OC(C)=O
InChIInChI=1S/C40H72O8Si/c1-26(2)49(27(3)4,28(5)6)48-38(34-18-17-19-35(34)40(44)46-13)21-16-14-15-20-37(47-33(11)41)32(10)24-30(8)22-29(7)23-31(9)36(42)25-39(43)45-12/h14-16,20,26-32,34-38,42H,17-19,21-25H2,1-13H3/b16-14+,20-15-/t29-,30+,31-,32-,34+,35+,36-,37-,38-/m0/s1
InChIKeyCCNPDWALRJGCPR-JUQJSMDLSA-N
MW709.09 g/mol
LogP9.21
Rot. Bonds22

About trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate

trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate (PubChem CID 134969796) has the molecular formula C40H72O8Si and a molecular weight of 709.09 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate
PubChem CID134969796
Molecular FormulaC40H72O8Si
Molecular Weight709.09 g/mol
Exact Mass708.50
IUPAC Nametrans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C[C@H](O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)[C@H](/C=C\C=C\C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CCC[C@H]1C(=O)OC)OC(C)=O
InChIInChI=1S/C40H72O8Si/c1-26(2)49(27(3)4,28(5)6)48-38(34-18-17-19-35(34)40(44)46-13)21-16-14-15-20-37(47-33(11)41)32(10)24-30(8)22-29(7)23-31(9)36(42)25-39(43)45-12/h14-16,20,26-32,34-38,42H,17-19,21-25H2,1-13H3/b16-14+,20-15-/t29-,30+,31-,32-,34+,35+,36-,37-,38-/m0/s1
InChIKeyCCNPDWALRJGCPR-JUQJSMDLSA-N
XLogP9.21
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.09
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate (CID 134969796) is trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate is COC(=O)C[C@H](O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@H](C)[C@H](/C=C\C=C\C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H]1CCC[C@H]1C(=O)OC)OC(C)=O.
What is the InChIKey of trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate?
The InChIKey is CCNPDWALRJGCPR-JUQJSMDLSA-N. The full InChI is InChI=1S/C40H72O8Si/c1-26(2)49(27(3)4,28(5)6)48-38(34-18-17-19-35(34)40(44)46-13)21-16-14-15-20-37(47-33(11)41)32(10)24-30(8)22-29(7)23-31(9)36(42)25-39(43)45-12/h14-16,20,26-32,34-38,42H,17-19,21-25H2,1-13H3/b16-14+,20-15-/t29-,30+,31-,32-,34+,35+,36-,37-,38-/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate?
trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate has a molecular weight of 709.09 g/mol, XLogP of 9.21, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-7-acetyloxy-15-hydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 134969796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).