[(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate

C29H45F3N2O5 — CID 59804894

IUPAC[(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
SMILESC[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN(C)CC[C@@H]1C)C[C@@](C)(CC(F)(F)F)[C@@H](O)[C@@H]3C
InChIInChI=1S/C29H45F3N2O5/c1-16-9-12-34(6)14-19(16)24(37)33-25(38)39-21-13-26(4,15-29(30,31)32)23(36)18(3)28-10-7-17(2)27(21,5)22(28)20(35)8-11-28/h16-19,21-23,36H,7-15H2,1-6H3,(H,33,37,38)/t16-,17+,18-,19-,21+,22?,23-,26-,27-,28?/m0/s1
InChIKeyAGIIYZHYIZNGGI-PGYGPSGZSA-N
MW558.68 g/mol
LogP4.96
Rot. Bonds3

About [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate

[(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate (PubChem CID 59804894) has the molecular formula C29H45F3N2O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate.

Molecular Properties

Compound Name[(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
PubChem CID59804894
Molecular FormulaC29H45F3N2O5
Molecular Weight558.68 g/mol
Exact Mass558.33
IUPAC Name[(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate
SMILESC[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN(C)CC[C@@H]1C)C[C@@](C)(CC(F)(F)F)[C@@H](O)[C@@H]3C
InChIInChI=1S/C29H45F3N2O5/c1-16-9-12-34(6)14-19(16)24(37)33-25(38)39-21-13-26(4,15-29(30,31)32)23(36)18(3)28-10-7-17(2)27(21,5)22(28)20(35)8-11-28/h16-19,21-23,36H,7-15H2,1-6H3,(H,33,37,38)/t16-,17+,18-,19-,21+,22?,23-,26-,27-,28?/m0/s1
InChIKeyAGIIYZHYIZNGGI-PGYGPSGZSA-N
XLogP4.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
The IUPAC name of [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate (CID 59804894) is [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate.
What is the SMILES notation for [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
The canonical SMILES for [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate is C[C@@H]1CCC23CCC(=O)C2[C@]1(C)[C@H](OC(=O)NC(=O)[C@H]1CN(C)CC[C@@H]1C)C[C@@](C)(CC(F)(F)F)[C@@H](O)[C@@H]3C.
What is the InChIKey of [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
The InChIKey is AGIIYZHYIZNGGI-PGYGPSGZSA-N. The full InChI is InChI=1S/C29H45F3N2O5/c1-16-9-12-34(6)14-19(16)24(37)33-25(38)39-21-13-26(4,15-29(30,31)32)23(36)18(3)28-10-7-17(2)27(21,5)22(28)20(35)8-11-28/h16-19,21-23,36H,7-15H2,1-6H3,(H,33,37,38)/t16-,17+,18-,19-,21+,22?,23-,26-,27-,28?/m0/s1.
What are the key properties of [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate?
[(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate has a molecular weight of 558.68 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,6R,7R,14R)-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-(2,2,2-trifluoroethyl)-6-tricyclo[5.4.3.01,8]tetradecanyl] N-[(3R,4S)-1,4-dimethylpiperidine-3-carbonyl]carbamate is sourced from PubChem (CID 59804894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).