trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-6-cyano-7,15-dihydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate

C39H69NO7Si — CID 134969891

IUPACtrans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-6-cyano-7,15-dihydroxy-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](O)/C(C#N)=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
InChIInChI=1S/C39H69NO7Si/c1-25(2)48(26(3)4,27(5)6)47-36(33-17-15-18-34(33)39(44)46-12)19-14-13-16-32(24-40)38(43)31(10)22-29(8)20-28(7)21-30(9)35(41)23-37(42)45-11/h13-14,16,25-31,33-36,38,41,43H,15,17-23H2,1-12H3/b14-13+,32-16-/t28-,29+,30-,31-,33+,34+,35-,36-,38+/m0/s1
InChIKeyNBDTUXPTVFMYNF-CFKCPWSPSA-N
MW692.07 g/mol
LogP8.53
Rot. Bonds21

About trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-6-cyano-7,15-dihydroxy-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)-6-cyano-7,15-dihydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate (PubChem CID 134969891) has the molecular formula C39H69NO7Si and a molecular weight of 692.07 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-6-cyano-7,15-dihydroxy-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)-6-cyano-7,15-dihydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate
PubChem CID134969891
Molecular FormulaC39H69NO7Si
Molecular Weight692.07 g/mol
Exact Mass691.48
IUPAC Nametrans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-6-cyano-7,15-dihydroxy-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](O)/C(C#N)=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
InChIInChI=1S/C39H69NO7Si/c1-25(2)48(26(3)4,27(5)6)47-36(33-17-15-18-34(33)39(44)46-12)19-14-13-16-32(24-40)38(43)31(10)22-29(8)20-28(7)21-30(9)35(41)23-37(42)45-11/h13-14,16,25-31,33-36,38,41,43H,15,17-23H2,1-12H3/b14-13+,32-16-/t28-,29+,30-,31-,33+,34+,35-,36-,38+/m0/s1
InChIKeyNBDTUXPTVFMYNF-CFKCPWSPSA-N
XLogP8.53
TPSA126.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.07
LogP ≤ 58.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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)-6-cyano-7,15-dihydroxy-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)-6-cyano-7,15-dihydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate (CID 134969891) is trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-6-cyano-7,15-dihydroxy-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)-6-cyano-7,15-dihydroxy-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)-6-cyano-7,15-dihydroxy-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](O)/C(C#N)=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.
What is the InChIKey of trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-6-cyano-7,15-dihydroxy-17-methoxy-8,10,12,14-tetramethyl-17-oxo-1-tri(propan-2-yl)silyloxyheptadeca-3,5-dienyl]cyclopentane-1-carboxylate?
The InChIKey is NBDTUXPTVFMYNF-CFKCPWSPSA-N. The full InChI is InChI=1S/C39H69NO7Si/c1-25(2)48(26(3)4,27(5)6)47-36(33-17-15-18-34(33)39(44)46-12)19-14-13-16-32(24-40)38(43)31(10)22-29(8)20-28(7)21-30(9)35(41)23-37(42)45-11/h13-14,16,25-31,33-36,38,41,43H,15,17-23H2,1-12H3/b14-13+,32-16-/t28-,29+,30-,31-,33+,34+,35-,36-,38+/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-[(1S,3E,5Z,7R,8S,10R,12S,14S,15S)-6-cyano-7,15-dihydroxy-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)-6-cyano-7,15-dihydroxy-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 692.07 g/mol, XLogP of 8.53, 21 rotatable bonds, 2 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)-6-cyano-7,15-dihydroxy-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 134969891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).