(1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid

C82H132F3N17O17 — CID 71538796

About (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid

(1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid (PubChem CID 71538796) has the molecular formula C82H132F3N17O17 and a molecular weight of 1685.05 g/mol. Its IUPAC name is (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid
• PubChem CID: 71538796
• Molecular Formula: C82H132F3N17O17
• Molecular Weight: 1685.05 g/mol
• Exact Mass: 1683.99
• IUPAC Name: (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2C[C@H](OCc3ccccc3)[C@@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN)NC1=O)O2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C80H131N17O15.C2HF3O2/c1-45(2)38-57-72(102)86-55(30-21-35-83)70(100)94-65(48(7)8)77(107)85-43-64-62(111-44-52-26-17-14-18-27-52)42-63(112-64)76(106)92-59(40-47(5)6)73(103)87-56(31-22-36-84)71(101)95-66(49(9)10)78(108)88-53(28-19-33-81)69(99)91-58(39-46(3)4)74(104)93-60(41-51-24-15-13-16-25-51)80(110)97-37-23-32-61(97)75(105)96-67(50(11)12)79(109)89-54(29-20-34-82)68(98)90-57;3-2(4,5)1(6)7/h13-18,24-27,45-50,53-67H,19-23,28-44,81-84H2,1-12H3,(H,85,107)(H,86,102)(H,87,103)(H,88,108)(H,89,109)(H,90,98)(H,91,99)(H,92,106)(H,93,104)(H,94,100)(H,95,101)(H,96,105);(H,6,7)/t53-,54-,55+,56-,57-,58-,59-,60+,61-,62-,63+,64+,65-,66-,67-;/m0./s1
• InChIKey: CBFRCJDPHYHIDA-FFFGMSIKSA-N
• XLogP: 1.12
• TPSA: 529.35 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1685.05
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid?

The IUPAC name of (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid (CID 71538796) is (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid is CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]2C[C@H](OCc3ccccc3)[C@@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN)NC1=O)O2.O=C(O)C(F)(F)F.

What is the InChIKey of (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid?

The InChIKey is CBFRCJDPHYHIDA-FFFGMSIKSA-N. The full InChI is InChI=1S/C80H131N17O15.C2HF3O2/c1-45(2)38-57-72(102)86-55(30-21-35-83)70(100)94-65(48(7)8)77(107)85-43-64-62(111-44-52-26-17-14-18-27-52)42-63(112-64)76(106)92-59(40-47(5)6)73(103)87-56(31-22-36-84)71(101)95-66(49(9)10)78(108)88-53(28-19-33-81)69(99)91-58(39-46(3)4)74(104)93-60(41-51-24-15-13-16-25-51)80(110)97-37-23-32-61(97)75(105)96-67(50(11)12)79(109)89-54(29-20-34-82)68(98)90-57;3-2(4,5)1(6)7/h13-18,24-27,45-50,53-67H,19-23,28-44,81-84H2,1-12H3,(H,85,107)(H,86,102)(H,87,103)(H,88,108)(H,89,109)(H,90,98)(H,91,99)(H,92,106)(H,93,104)(H,94,100)(H,95,101)(H,96,105);(H,6,7)/t53-,54-,55+,56-,57-,58-,59-,60+,61-,62-,63+,64+,65-,66-,67-;/m0./s1.

What are the key properties of (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid?

(1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid has a molecular weight of 1685.05 g/mol, XLogP of 1.12, 26 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,46S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-46-phenylmethoxy-5,17,35-tri(propan-2-yl)-47-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.2.1.020,24]heptatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71538796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).