[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate

C37H47F7N2O5 — CID 53306056

IUPAC[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
SMILESC[C@@H]([C@H]1[C@H](OC(=O)c2ccccc2)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)C(F)(C(F)(F)F)C(F)(F)F)CC[C@@]45C[C@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C37H47F7N2O5/c1-20(46(5)6)27-22(51-28(49)21-10-8-7-9-11-21)16-31(3)24-13-12-23-30(2,19-47)25(45-29(50)35(38,36(39,40)41)37(42,43)44)14-15-33(23)18-34(24,33)26(48)17-32(27,31)4/h7-11,20,22-25,27,47H,12-19H2,1-6H3,(H,45,50)/t20-,22+,23-,24-,25-,27-,30-,31-,32+,33+,34+/m0/s1
InChIKeySVNUXRRTKGNATJ-UPZPHHPGSA-N
MW732.78 g/mol
LogP6.68
Rot. Bonds7

About [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate

[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate (PubChem CID 53306056) has the molecular formula C37H47F7N2O5 and a molecular weight of 732.78 g/mol. Its IUPAC name is [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate.

Molecular Properties

Compound Name[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
PubChem CID53306056
Molecular FormulaC37H47F7N2O5
Molecular Weight732.78 g/mol
Exact Mass732.34
IUPAC Name[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate
SMILESC[C@@H]([C@H]1[C@H](OC(=O)c2ccccc2)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)C(F)(C(F)(F)F)C(F)(F)F)CC[C@@]45C[C@]35C(=O)C[C@]12C)N(C)C
InChIInChI=1S/C37H47F7N2O5/c1-20(46(5)6)27-22(51-28(49)21-10-8-7-9-11-21)16-31(3)24-13-12-23-30(2,19-47)25(45-29(50)35(38,36(39,40)41)37(42,43)44)14-15-33(23)18-34(24,33)26(48)17-32(27,31)4/h7-11,20,22-25,27,47H,12-19H2,1-6H3,(H,45,50)/t20-,22+,23-,24-,25-,27-,30-,31-,32+,33+,34+/m0/s1
InChIKeySVNUXRRTKGNATJ-UPZPHHPGSA-N
XLogP6.68
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.78
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?
The IUPAC name of [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate (CID 53306056) is [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate.
What is the SMILES notation for [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?
The canonical SMILES for [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate is C[C@@H]([C@H]1[C@H](OC(=O)c2ccccc2)C[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(CO)[C@@H](NC(=O)C(F)(C(F)(F)F)C(F)(F)F)CC[C@@]45C[C@]35C(=O)C[C@]12C)N(C)C.
What is the InChIKey of [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?
The InChIKey is SVNUXRRTKGNATJ-UPZPHHPGSA-N. The full InChI is InChI=1S/C37H47F7N2O5/c1-20(46(5)6)27-22(51-28(49)21-10-8-7-9-11-21)16-31(3)24-13-12-23-30(2,19-47)25(45-29(50)35(38,36(39,40)41)37(42,43)44)14-15-33(23)18-34(24,33)26(48)17-32(27,31)4/h7-11,20,22-25,27,47H,12-19H2,1-6H3,(H,45,50)/t20-,22+,23-,24-,25-,27-,30-,31-,32+,33+,34+/m0/s1.
What are the key properties of [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate?
[(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate has a molecular weight of 732.78 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,7S,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7-(hydroxymethyl)-7,12,16-trimethyl-18-oxo-6-[[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]amino]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] benzoate is sourced from PubChem (CID 53306056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).