(4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

C39H38F3N5O9S — CID 70884606

IUPAC(4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C39H38F3N5O9S/c40-39(41,42)24-12-8-22(9-13-24)18-28-33(50)44-27(17-21-5-2-1-3-6-21)34(51)47-30(38(55)56)19-23-10-14-25(15-11-23)43-36(53)31(48)32(49)37(54)46-29(35(52)45-28)20-26-7-4-16-57-26/h1-16,27-32,48-49H,17-20H2,(H,43,53)(H,44,50)(H,45,52)(H,46,54)(H,47,51)(H,55,56)/t27-,28+,29-,30+,31-,32-/m1/s1
InChIKeyUNZFNHRSTOBKLL-RIVUNLKLSA-N
MW809.82 g/mol
LogP1.74
Rot. Bonds7

About (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid

(4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (PubChem CID 70884606) has the molecular formula C39H38F3N5O9S and a molecular weight of 809.82 g/mol. Its IUPAC name is (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
PubChem CID70884606
Molecular FormulaC39H38F3N5O9S
Molecular Weight809.82 g/mol
Exact Mass809.23
IUPAC Name(4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIInChI=1S/C39H38F3N5O9S/c40-39(41,42)24-12-8-22(9-13-24)18-28-33(50)44-27(17-21-5-2-1-3-6-21)34(51)47-30(38(55)56)19-23-10-14-25(15-11-23)43-36(53)31(48)32(49)37(54)46-29(35(52)45-28)20-26-7-4-16-57-26/h1-16,27-32,48-49H,17-20H2,(H,43,53)(H,44,50)(H,45,52)(H,46,54)(H,47,51)(H,55,56)/t27-,28+,29-,30+,31-,32-/m1/s1
InChIKeyUNZFNHRSTOBKLL-RIVUNLKLSA-N
XLogP1.74
TPSA223.26 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.82
LogP ≤ 51.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The IUPAC name of (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid (CID 70884606) is (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid.
What is the SMILES notation for (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The canonical SMILES for (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is O=C(O)[C@@H]1Cc2ccc(cc2)NC(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1.
What is the InChIKey of (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
The InChIKey is UNZFNHRSTOBKLL-RIVUNLKLSA-N. The full InChI is InChI=1S/C39H38F3N5O9S/c40-39(41,42)24-12-8-22(9-13-24)18-28-33(50)44-27(17-21-5-2-1-3-6-21)34(51)47-30(38(55)56)19-23-10-14-25(15-11-23)43-36(53)31(48)32(49)37(54)46-29(35(52)45-28)20-26-7-4-16-57-26/h1-16,27-32,48-49H,17-20H2,(H,43,53)(H,44,50)(H,45,52)(H,46,54)(H,47,51)(H,55,56)/t27-,28+,29-,30+,31-,32-/m1/s1.
What are the key properties of (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid?
(4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid has a molecular weight of 809.82 g/mol, XLogP of 1.74, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,8R,11S,14R,17S)-14-benzyl-4,5-dihydroxy-3,6,9,12,15-pentaoxo-8-(thiophen-2-ylmethyl)-11-[[4-(trifluoromethyl)phenyl]methyl]-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carboxylic acid is sourced from PubChem (CID 70884606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).