(1,3-dioxoisoindol-2-yl) 3-[(2S,8S,12R,14S,20S,23S,27S,30R,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-23-(dimethylcarbamoyl)-12-ethoxy-27-ethyl-4,19,22,26,32,35-hexamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-8-yl]propanoate

C75H104F3N13O17 — CID 176636945

About (1,3-dioxoisoindol-2-yl) 3-[(2S,8S,12R,14S,20S,23S,27S,30R,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-23-(dimethylcarbamoyl)-12-ethoxy-27-ethyl-4,19,22,26,32,35-hexamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-8-yl]propanoate

(1,3-dioxoisoindol-2-yl) 3-[(2S,8S,12R,14S,20S,23S,27S,30R,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-23-(dimethylcarbamoyl)-12-ethoxy-27-ethyl-4,19,22,26,32,35-hexamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-8-yl]propanoate (PubChem CID 176636945) has the molecular formula C75H104F3N13O17 and a molecular weight of 1516.72 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 3-[(2S,8S,12R,14S,20S,23S,27S,30R,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-23-(dimethylcarbamoyl)-12-ethoxy-27-ethyl-4,19,22,26,32,35-hexamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-8-yl]propanoate.

Molecular Properties

• Compound Name: (1,3-dioxoisoindol-2-yl) 3-[(2S,8S,12R,14S,20S,23S,27S,30R,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-23-(dimethylcarbamoyl)-12-ethoxy-27-ethyl-4,19,22,26,32,35-hexamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-8-yl]propanoate
• PubChem CID: 176636945
• Molecular Formula: C75H104F3N13O17
• Molecular Weight: 1516.72 g/mol
• Exact Mass: 1515.76
• IUPAC Name: (1,3-dioxoisoindol-2-yl) 3-[(2S,8S,12R,14S,20S,23S,27S,30R,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-23-(dimethylcarbamoyl)-12-ethoxy-27-ethyl-4,19,22,26,32,35-hexamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-8-yl]propanoate
• SMILES: CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC)C(=O)N[C@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3CCCCCN(C3=O)[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N(C)CC(=O)N[C@@H](CCC(=O)ON3C(=O)c4ccccc4C3=O)C(=O)N2C1
• InChI: InChI=1S/C75H104F3N13O17/c1-13-44(4)61-71(104)84(8)43-59(94)86(10)53-28-17-16-22-37-89(70(53)103)56(38-45-29-31-47(32-30-45)75(76,77)78)69(102)83(7)42-57(92)79-51(33-34-60(95)108-91-65(98)49-26-20-21-27-50(49)66(91)99)67(100)90-41-48(107-15-3)39-54(90)64(97)81-74(35-23-36-74)73(106)88(12)62(46-24-18-19-25-46)72(105)87(11)55(68(101)82(5)6)40-58(93)85(9)52(14-2)63(96)80-61/h20-21,26-27,29-32,44,46,48,51-56,61-62H,13-19,22-25,28,33-43H2,1-12H3,(H,79,92)(H,80,96)(H,81,97)/t44-,48+,51-,52-,53-,54-,55-,56-,61+,62-/m0/s1
• InChIKey: KYOBZAFKGQDCQO-BTKPWXFVSA-N
• XLogP: 2.93
• TPSA: 343.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1516.72
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 3-[(2S,8S,12R,14S,20S,23S,27S,30R,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-23-(dimethylcarbamoyl)-12-ethoxy-27-ethyl-4,19,22,26,32,35-hexamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-8-yl]propanoate?

The IUPAC name of (1,3-dioxoisoindol-2-yl) 3-[(2S,8S,12R,14S,20S,23S,27S,30R,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-23-(dimethylcarbamoyl)-12-ethoxy-27-ethyl-4,19,22,26,32,35-hexamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-8-yl]propanoate (CID 176636945) is (1,3-dioxoisoindol-2-yl) 3-[(2S,8S,12R,14S,20S,23S,27S,30R,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-23-(dimethylcarbamoyl)-12-ethoxy-27-ethyl-4,19,22,26,32,35-hexamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-8-yl]propanoate.

What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 3-[(2S,8S,12R,14S,20S,23S,27S,30R,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-23-(dimethylcarbamoyl)-12-ethoxy-27-ethyl-4,19,22,26,32,35-hexamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-8-yl]propanoate?

The canonical SMILES for (1,3-dioxoisoindol-2-yl) 3-[(2S,8S,12R,14S,20S,23S,27S,30R,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-23-(dimethylcarbamoyl)-12-ethoxy-27-ethyl-4,19,22,26,32,35-hexamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-8-yl]propanoate is CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC)C(=O)N[C@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3CCCCCN(C3=O)[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N(C)CC(=O)N[C@@H](CCC(=O)ON3C(=O)c4ccccc4C3=O)C(=O)N2C1.

What is the InChIKey of (1,3-dioxoisoindol-2-yl) 3-[(2S,8S,12R,14S,20S,23S,27S,30R,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-23-(dimethylcarbamoyl)-12-ethoxy-27-ethyl-4,19,22,26,32,35-hexamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-8-yl]propanoate?

The InChIKey is KYOBZAFKGQDCQO-BTKPWXFVSA-N. The full InChI is InChI=1S/C75H104F3N13O17/c1-13-44(4)61-71(104)84(8)43-59(94)86(10)53-28-17-16-22-37-89(70(53)103)56(38-45-29-31-47(32-30-45)75(76,77)78)69(102)83(7)42-57(92)79-51(33-34-60(95)108-91-65(98)49-26-20-21-27-50(49)66(91)99)67(100)90-41-48(107-15-3)39-54(90)64(97)81-74(35-23-36-74)73(106)88(12)62(46-24-18-19-25-46)72(105)87(11)55(68(101)82(5)6)40-58(93)85(9)52(14-2)63(96)80-61/h20-21,26-27,29-32,44,46,48,51-56,61-62H,13-19,22-25,28,33-43H2,1-12H3,(H,79,92)(H,80,96)(H,81,97)/t44-,48+,51-,52-,53-,54-,55-,56-,61+,62-/m0/s1.

What are the key properties of (1,3-dioxoisoindol-2-yl) 3-[(2S,8S,12R,14S,20S,23S,27S,30R,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-23-(dimethylcarbamoyl)-12-ethoxy-27-ethyl-4,19,22,26,32,35-hexamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-8-yl]propanoate?

(1,3-dioxoisoindol-2-yl) 3-[(2S,8S,12R,14S,20S,23S,27S,30R,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-23-(dimethylcarbamoyl)-12-ethoxy-27-ethyl-4,19,22,26,32,35-hexamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-8-yl]propanoate has a molecular weight of 1516.72 g/mol, XLogP of 2.93, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3-dioxoisoindol-2-yl) 3-[(2S,8S,12R,14S,20S,23S,27S,30R,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-23-(dimethylcarbamoyl)-12-ethoxy-27-ethyl-4,19,22,26,32,35-hexamethyl-3,6,9,15,18,21,25,28,31,34,42-undecaoxo-2-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-8-yl]propanoate is sourced from PubChem (CID 176636945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).