[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate

C35H38F6N2O5 — CID 166626133

IUPAC[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate
SMILESC=C1C[C@]23CC[C@@H](C)[C@](C)([C@@H]2C1=O)[C@H](OC(=O)c1ccc(C(F)(F)F)cn1)C[C@@](C)(CC)[C@@H](OC(=O)c1ccc(C(F)(F)F)cn1)[C@@H]3C
InChIInChI=1S/C35H38F6N2O5/c1-7-31(5)15-25(47-29(45)23-10-8-21(16-42-23)34(36,37)38)32(6)19(3)12-13-33(14-18(2)26(44)27(32)33)20(4)28(31)48-30(46)24-11-9-22(17-43-24)35(39,40)41/h8-11,16-17,19-20,25,27-28H,2,7,12-15H2,1,3-6H3/t19-,20+,25-,27+,28+,31-,32+,33+/m1/s1
InChIKeyZZPCJWVFBGSXNY-VIPPSZCGSA-N
MW680.69 g/mol
LogP8.29
Rot. Bonds5

About [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate

[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 166626133) has the molecular formula C35H38F6N2O5 and a molecular weight of 680.69 g/mol. Its IUPAC name is [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID166626133
Molecular FormulaC35H38F6N2O5
Molecular Weight680.69 g/mol
Exact Mass680.27
IUPAC Name[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate
SMILESC=C1C[C@]23CC[C@@H](C)[C@](C)([C@@H]2C1=O)[C@H](OC(=O)c1ccc(C(F)(F)F)cn1)C[C@@](C)(CC)[C@@H](OC(=O)c1ccc(C(F)(F)F)cn1)[C@@H]3C
InChIInChI=1S/C35H38F6N2O5/c1-7-31(5)15-25(47-29(45)23-10-8-21(16-42-23)34(36,37)38)32(6)19(3)12-13-33(14-18(2)26(44)27(32)33)20(4)28(31)48-30(46)24-11-9-22(17-43-24)35(39,40)41/h8-11,16-17,19-20,25,27-28H,2,7,12-15H2,1,3-6H3/t19-,20+,25-,27+,28+,31-,32+,33+/m1/s1
InChIKeyZZPCJWVFBGSXNY-VIPPSZCGSA-N
XLogP8.29
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.69
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate (CID 166626133) is [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate is C=C1C[C@]23CC[C@@H](C)[C@](C)([C@@H]2C1=O)[C@H](OC(=O)c1ccc(C(F)(F)F)cn1)C[C@@](C)(CC)[C@@H](OC(=O)c1ccc(C(F)(F)F)cn1)[C@@H]3C.
What is the InChIKey of [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is ZZPCJWVFBGSXNY-VIPPSZCGSA-N. The full InChI is InChI=1S/C35H38F6N2O5/c1-7-31(5)15-25(47-29(45)23-10-8-21(16-42-23)34(36,37)38)32(6)19(3)12-13-33(14-18(2)26(44)27(32)33)20(4)28(31)48-30(46)24-11-9-22(17-43-24)35(39,40)41/h8-11,16-17,19-20,25,27-28H,2,7,12-15H2,1,3-6H3/t19-,20+,25-,27+,28+,31-,32+,33+/m1/s1.
What are the key properties of [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate?
[(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 680.69 g/mol, XLogP of 8.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,6R,7R,8R,14R)-4-ethyl-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-[5-(trifluoromethyl)pyridine-2-carbonyl]oxy-6-tricyclo[5.4.3.01,8]tetradecanyl] 5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 166626133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).