(1R,5S,8S,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-47-phenylmethoxy-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

C81H133N17O15 — CID 71537974

About (1R,5S,8S,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-47-phenylmethoxy-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

(1R,5S,8S,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-47-phenylmethoxy-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 (PubChem CID 71537974) has the molecular formula C81H133N17O15 and a molecular weight of 1585.06 g/mol. Its IUPAC name is (1R,5S,8S,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-47-phenylmethoxy-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.

Molecular Properties

• Compound Name: (1R,5S,8S,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-47-phenylmethoxy-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
• PubChem CID: 71537974
• Molecular Formula: C81H133N17O15
• Molecular Weight: 1585.06 g/mol
• Exact Mass: 1584.02
• IUPAC Name: (1R,5S,8S,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-47-phenylmethoxy-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
• 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](OCc3ccccc3)[C@@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC1=O)O2
• InChI: InChI=1S/C81H133N17O15/c1-46(2)40-58-73(103)87-56(30-21-37-84)71(101)95-66(49(7)8)78(108)86-44-65-63(112-45-53-26-17-14-18-27-53)33-34-64(113-65)77(107)93-60(42-48(5)6)74(104)88-57(31-22-38-85)72(102)96-67(50(9)10)79(109)89-54(28-19-35-82)70(100)92-59(41-47(3)4)75(105)94-61(43-52-24-15-13-16-25-52)81(111)98-39-23-32-62(98)76(106)97-68(51(11)12)80(110)90-55(29-20-36-83)69(99)91-58/h13-18,24-27,46-51,54-68H,19-23,28-45,82-85H2,1-12H3,(H,86,108)(H,87,103)(H,88,104)(H,89,109)(H,90,110)(H,91,99)(H,92,100)(H,93,107)(H,94,105)(H,95,101)(H,96,102)(H,97,106)/t54-,55-,56-,57-,58-,59-,60-,61+,62-,63-,64+,65+,66-,67-,68-/m0/s1
• InChIKey: QTNXAWMPEYVVFC-RVPMNDKJSA-N
• XLogP: 0.88
• TPSA: 492.05 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.06
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-47-phenylmethoxy-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?

The IUPAC name of (1R,5S,8S,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-47-phenylmethoxy-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 (CID 71537974) is (1R,5S,8S,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-47-phenylmethoxy-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.

What is the SMILES notation for (1R,5S,8S,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-47-phenylmethoxy-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?

The canonical SMILES for (1R,5S,8S,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-47-phenylmethoxy-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 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](OCc3ccccc3)[C@@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN)NC1=O)O2.

What is the InChIKey of (1R,5S,8S,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-47-phenylmethoxy-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?

The InChIKey is QTNXAWMPEYVVFC-RVPMNDKJSA-N. The full InChI is InChI=1S/C81H133N17O15/c1-46(2)40-58-73(103)87-56(30-21-37-84)71(101)95-66(49(7)8)78(108)86-44-65-63(112-45-53-26-17-14-18-27-53)33-34-64(113-65)77(107)93-60(42-48(5)6)74(104)88-57(31-22-38-85)72(102)96-67(50(9)10)79(109)89-54(28-19-35-82)70(100)92-59(41-47(3)4)75(105)94-61(43-52-24-15-13-16-25-52)81(111)98-39-23-32-62(98)76(106)97-68(51(11)12)80(110)90-55(29-20-36-83)69(99)91-58/h13-18,24-27,46-51,54-68H,19-23,28-45,82-85H2,1-12H3,(H,86,108)(H,87,103)(H,88,104)(H,89,109)(H,90,110)(H,91,99)(H,92,100)(H,93,107)(H,94,105)(H,95,101)(H,96,102)(H,97,106)/t54-,55-,56-,57-,58-,59-,60-,61+,62-,63-,64+,65+,66-,67-,68-/m0/s1.

What are the key properties of (1R,5S,8S,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-47-phenylmethoxy-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?

(1R,5S,8S,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-47-phenylmethoxy-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 has a molecular weight of 1585.06 g/mol, XLogP of 0.88, 26 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,8S,11S,14S,17S,20S,26R,29S,32S,35S,38S,41S,44R,47S)-8,14,32,38-tetrakis(3-aminopropyl)-26-benzyl-11,29,41-tris(2-methylpropyl)-47-phenylmethoxy-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 is sourced from PubChem (CID 71537974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).