[(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate

C28H30F3NO3 — CID 118727737

IUPAC[(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate
SMILESC=C1[C@H]2C[C@@H]3C4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@H]5C[C@]3([C@@H]1O)[C@H]7[C@H]2OC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H30F3NO3/c1-13-15-10-17-22-26-9-5-8-25(2)12-32(22)18(20(25)26)11-27(17,23(13)33)21(26)19(15)35-24(34)14-6-3-4-7-16(14)28(29,30)31/h3-4,6-7,15,17-23,33H,1,5,8-12H2,2H3/t15-,17-,18+,19+,20-,21+,22?,23-,25+,26+,27-/m1/s1
InChIKeyFZDBTZZHQLCNGK-CYJNUAPISA-N
MW485.55 g/mol
LogP4.68
Rot. Bonds2

About [(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate

[(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate (PubChem CID 118727737) has the molecular formula C28H30F3NO3 and a molecular weight of 485.55 g/mol. Its IUPAC name is [(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate
PubChem CID118727737
Molecular FormulaC28H30F3NO3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name[(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate
SMILESC=C1[C@H]2C[C@@H]3C4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@H]5C[C@]3([C@@H]1O)[C@H]7[C@H]2OC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H30F3NO3/c1-13-15-10-17-22-26-9-5-8-25(2)12-32(22)18(20(25)26)11-27(17,23(13)33)21(26)19(15)35-24(34)14-6-3-4-7-16(14)28(29,30)31/h3-4,6-7,15,17-23,33H,1,5,8-12H2,2H3/t15-,17-,18+,19+,20-,21+,22?,23-,25+,26+,27-/m1/s1
InChIKeyFZDBTZZHQLCNGK-CYJNUAPISA-N
XLogP4.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate (CID 118727737) is [(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate is C=C1[C@H]2C[C@@H]3C4N5C[C@]6(C)CCC[C@@]47[C@@H]6[C@@H]5C[C@]3([C@@H]1O)[C@H]7[C@H]2OC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of [(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate?
The InChIKey is FZDBTZZHQLCNGK-CYJNUAPISA-N. The full InChI is InChI=1S/C28H30F3NO3/c1-13-15-10-17-22-26-9-5-8-25(2)12-32(22)18(20(25)26)11-27(17,23(13)33)21(26)19(15)35-24(34)14-6-3-4-7-16(14)28(29,30)31/h3-4,6-7,15,17-23,33H,1,5,8-12H2,2H3/t15-,17-,18+,19+,20-,21+,22?,23-,25+,26+,27-/m1/s1.
What are the key properties of [(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate?
[(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate has a molecular weight of 485.55 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,9S,11R,13R,14R,16S,17R,18S,19S)-13-hydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-19-yl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 118727737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).