(1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid

C76H128F3N17O17 — CID 71534562

About (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-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,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid (PubChem CID 71534562) has the molecular formula C76H128F3N17O17 and a molecular weight of 1608.96 g/mol. Its IUPAC name is (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-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,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid
• PubChem CID: 71534562
• Molecular Formula: C76H128F3N17O17
• Molecular Weight: 1608.96 g/mol
• Exact Mass: 1607.96
• IUPAC Name: (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-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]2CC[C@H](O)[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/C74H127N17O15.C2HF3O2/c1-40(2)35-51-66(97)80-49(25-18-32-77)64(95)88-59(43(7)8)71(102)79-39-58-56(92)28-29-57(106-58)70(101)86-53(37-42(5)6)67(98)81-50(26-19-33-78)65(96)89-60(44(9)10)72(103)82-47(23-16-30-75)63(94)85-52(36-41(3)4)68(99)87-54(38-46-21-14-13-15-22-46)74(105)91-34-20-27-55(91)69(100)90-61(45(11)12)73(104)83-48(24-17-31-76)62(93)84-51;3-2(4,5)1(6)7/h13-15,21-22,40-45,47-61,92H,16-20,23-39,75-78H2,1-12H3,(H,79,102)(H,80,97)(H,81,98)(H,82,103)(H,83,104)(H,84,93)(H,85,94)(H,86,101)(H,87,99)(H,88,95)(H,89,96)(H,90,100);(H,6,7)/t47-,48-,49+,50-,51-,52-,53-,54+,55-,56-,57+,58+,59-,60-,61-;/m0./s1
• InChIKey: RLUKUXAWAVPJDP-BJCGZDTHSA-N
• XLogP: -0.71
• TPSA: 540.35 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1608.96
LogP ≤ 5	-0.71
H-Bond Donors ≤ 5	18
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,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-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,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid (CID 71534562) is (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-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,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-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,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-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]2CC[C@H](O)[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,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid?

The InChIKey is RLUKUXAWAVPJDP-BJCGZDTHSA-N. The full InChI is InChI=1S/C74H127N17O15.C2HF3O2/c1-40(2)35-51-66(97)80-49(25-18-32-77)64(95)88-59(43(7)8)71(102)79-39-58-56(92)28-29-57(106-58)70(101)86-53(37-42(5)6)67(98)81-50(26-19-33-78)65(96)89-60(44(9)10)72(103)82-47(23-16-30-75)63(94)85-52(36-41(3)4)68(99)87-54(38-46-21-14-13-15-22-46)74(105)91-34-20-27-55(91)69(100)90-61(45(11)12)73(104)83-48(24-17-31-76)62(93)84-51;3-2(4,5)1(6)7/h13-15,21-22,40-45,47-61,92H,16-20,23-39,75-78H2,1-12H3,(H,79,102)(H,80,97)(H,81,98)(H,82,103)(H,83,104)(H,84,93)(H,85,94)(H,86,101)(H,87,99)(H,88,95)(H,89,96)(H,90,100);(H,6,7)/t47-,48-,49+,50-,51-,52-,53-,54+,55-,56-,57+,58+,59-,60-,61-;/m0./s1.

What are the key properties of (1R,5S,8R,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-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,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid has a molecular weight of 1608.96 g/mol, XLogP of -0.71, 23 rotatable bonds, 18 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,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-47-hydroxy-11,29,41-tris(2-methylpropyl)-5,17,35-tri(propan-2-yl)-48-oxa-3,6,9,12,15,18,24,27,30,33,36,39,42-tridecazatricyclo[42.3.1.020,24]octatetracontane-4,7,10,13,16,19,25,28,31,34,37,40,43-tridecone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71534562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).