[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-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

C35H36F6N2O5 — CID 166626296

IUPAC[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-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=C[C@]1(C)C[C@@H](OC(=O)c2ccc(C(F)(F)F)cn2)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C35H36F6N2O5/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/h7-11,16-17,19-20,25,27-28H,1-2,12-15H2,3-6H3/t19-,20+,25-,27+,28+,31-,32+,33+/m1/s1
InChIKeyMTBXDSMOOYELOY-VIPPSZCGSA-N
MW678.67 g/mol
LogP8.07
Rot. Bonds5

About [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-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,4S,6R,7R,8R,14R)-4-ethenyl-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 166626296) has the molecular formula C35H36F6N2O5 and a molecular weight of 678.67 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-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,4S,6R,7R,8R,14R)-4-ethenyl-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 CID166626296
Molecular FormulaC35H36F6N2O5
Molecular Weight678.67 g/mol
Exact Mass678.25
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-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=C[C@]1(C)C[C@@H](OC(=O)c2ccc(C(F)(F)F)cn2)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C35H36F6N2O5/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/h7-11,16-17,19-20,25,27-28H,1-2,12-15H2,3-6H3/t19-,20+,25-,27+,28+,31-,32+,33+/m1/s1
InChIKeyMTBXDSMOOYELOY-VIPPSZCGSA-N
XLogP8.07
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.67
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-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,4S,6R,7R,8R,14R)-4-ethenyl-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,4S,6R,7R,8R,14R)-4-ethenyl-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 166626296) is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-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,4S,6R,7R,8R,14R)-4-ethenyl-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,4S,6R,7R,8R,14R)-4-ethenyl-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=C[C@]1(C)C[C@@H](OC(=O)c2ccc(C(F)(F)F)cn2)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-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 MTBXDSMOOYELOY-VIPPSZCGSA-N. The full InChI is InChI=1S/C35H36F6N2O5/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/h7-11,16-17,19-20,25,27-28H,1-2,12-15H2,3-6H3/t19-,20+,25-,27+,28+,31-,32+,33+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-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,4S,6R,7R,8R,14R)-4-ethenyl-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 678.67 g/mol, XLogP of 8.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-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 166626296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).