(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
C70H108ClF3N12O13 — CID 156691905
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
SMILESCCCOC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(Cl)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C2CCCCC2)C(=O)N(C)[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N1C
InChIInChI=1S/C70H108ClF3N12O13/c1-13-36-99-43-54-64(94)79(7)40-55(87)75-50(30-28-46-27-29-48(49(71)38-46)70(72,73)74)63(93)86-35-23-26-51(86)62(92)77-69(31-19-20-32-69)68(98)84(12)60(47-24-17-15-18-25-47)67(97)83(11)53(65(95)85-33-21-16-22-34-85)39-56(88)81(9)52(37-44(3)4)61(91)76-59(45(5)14-2)66(96)80(8)41-57(89)78(6)42-58(90)82(54)10/h27,29,38,44-45,47,50-54,59-60H,13-26,28,30-37,39-43H2,1-12H3,(H,75,87)(H,76,91)(H,77,92)/t45-,50-,51-,52-,53-,54-,59-,60-/m0/s1
InChIKeyDMXDTTAVCSEPGM-MYWOQBIKSA-N
MW1418.15 g/mol
LogP4.88
Rot. Bonds13
About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone
(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 156691905) has the molecular formula C70H108ClF3N12O13 and a molecular weight of 1418.15 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.
Molecular Properties
| Compound Name | (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone |
|---|---|
| PubChem CID | 156691905 |
| Molecular Formula | C70H108ClF3N12O13 |
| Molecular Weight | 1418.15 g/mol |
| Exact Mass | 1416.78 |
| IUPAC Name | (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone |
| SMILES | CCCOC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(Cl)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C2CCCCC2)C(=O)N(C)[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N1C |
| InChI | InChI=1S/C70H108ClF3N12O13/c1-13-36-99-43-54-64(94)79(7)40-55(87)75-50(30-28-46-27-29-48(49(71)38-46)70(72,73)74)63(93)86-35-23-26-51(86)62(92)77-69(31-19-20-32-69)68(98)84(12)60(47-24-17-15-18-25-47)67(97)83(11)53(65(95)85-33-21-16-22-34-85)39-56(88)81(9)52(37-44(3)4)61(91)76-59(45(5)14-2)66(96)80(8)41-57(89)78(6)42-58(90)82(54)10/h27,29,38,44-45,47,50-54,59-60H,13-26,28,30-37,39-43H2,1-12H3,(H,75,87)(H,76,91)(H,77,92)/t45-,50-,51-,52-,53-,54-,59-,60-/m0/s1 |
| InChIKey | DMXDTTAVCSEPGM-MYWOQBIKSA-N |
| XLogP | 4.88 |
| TPSA | 279.32 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 99 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1418.15 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?
The IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 156691905) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone.
What is the SMILES notation for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?
The canonical SMILES for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is CCCOC[C@H]1C(=O)N(C)CC(=O)N[C@@H](CCc2ccc(C(F)(F)F)c(Cl)c2)C(=O)N2CCC[C@H]2C(=O)NC2(CCCC2)C(=O)N(C)[C@@H](C2CCCCC2)C(=O)N(C)[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)CC(=O)N1C.
What is the InChIKey of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?
The InChIKey is DMXDTTAVCSEPGM-MYWOQBIKSA-N. The full InChI is InChI=1S/C70H108ClF3N12O13/c1-13-36-99-43-54-64(94)79(7)40-55(87)75-50(30-28-46-27-29-48(49(71)38-46)70(72,73)74)63(93)86-35-23-26-51(86)62(92)77-69(31-19-20-32-69)68(98)84(12)60(47-24-17-15-18-25-47)67(97)83(11)53(65(95)85-33-21-16-22-34-85)39-56(88)81(9)52(37-44(3)4)61(91)76-59(45(5)14-2)66(96)80(8)41-57(89)78(6)42-58(90)82(54)10/h27,29,38,44-45,47,50-54,59-60H,13-26,28,30-37,39-43H2,1-12H3,(H,75,87)(H,76,91)(H,77,92)/t45-,50-,51-,52-,53-,54-,59-,60-/m0/s1.
What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone?
(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1418.15 g/mol, XLogP of 4.88, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-7,10,13,16,22,26,29-heptamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-9-(propoxymethyl)spiro[1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-31,1'-cyclopentane]-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 156691905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156691905 — identifiers, structure, computed properties (public domain)
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