(8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone
C78H126ClF6N13O12 — CID 176839562
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](CC2CCC(C(F)(F)F)NC2)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIInChI=1S/C78H126ClF6N13O12/c1-13-49(4)66-73(108)92(7)46-64(101)90(5)47-65(102)94(9)59(41-50-25-17-14-18-26-50)71(106)91(6)45-62(99)87-56(33-30-51-29-32-54(55(79)40-51)77(80,81)82)70(105)95(10)58(42-52-31-34-61(86-44-52)78(83,84)85)69(104)89-76(35-21-22-36-76)75(110)97(12)67(53-27-19-15-20-28-53)74(109)96(11)60(72(107)98-37-23-16-24-38-98)43-63(100)93(8)57(39-48(2)3)68(103)88-66/h48-61,66-67,86H,13-47H2,1-12H3,(H,87,99)(H,88,103)(H,89,104)/t49-,51?,52?,54?,55?,56-,57-,58-,59-,60-,61?,66-,67-/m0/s1
InChIKeyBIMJJXDCPMZNOO-CUCIPBMISA-N
MW1587.39 g/mol
LogP7.64
Rot. Bonds13
About (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone
(8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone (PubChem CID 176839562) has the molecular formula C78H126ClF6N13O12 and a molecular weight of 1587.39 g/mol. Its IUPAC name is (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone.
Molecular Properties
| Compound Name | (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone |
|---|---|
| PubChem CID | 176839562 |
| Molecular Formula | C78H126ClF6N13O12 |
| Molecular Weight | 1587.39 g/mol |
| Exact Mass | 1585.92 |
| IUPAC Name | (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone |
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](CC2CCC(C(F)(F)F)NC2)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O |
| InChI | InChI=1S/C78H126ClF6N13O12/c1-13-49(4)66-73(108)92(7)46-64(101)90(5)47-65(102)94(9)59(41-50-25-17-14-18-26-50)71(106)91(6)45-62(99)87-56(33-30-51-29-32-54(55(79)40-51)77(80,81)82)70(105)95(10)58(42-52-31-34-61(86-44-52)78(83,84)85)69(104)89-76(35-21-22-36-76)75(110)97(12)67(53-27-19-15-20-28-53)74(109)96(11)60(72(107)98-37-23-16-24-38-98)43-63(100)93(8)57(39-48(2)3)68(103)88-66/h48-61,66-67,86H,13-47H2,1-12H3,(H,87,99)(H,88,103)(H,89,104)/t49-,51?,52?,54?,55?,56-,57-,58-,59-,60-,61?,66-,67-/m0/s1 |
| InChIKey | BIMJJXDCPMZNOO-CUCIPBMISA-N |
| XLogP | 7.64 |
| TPSA | 282.12 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 110 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1587.39 |
| LogP ≤ 5 | 7.64 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?
The IUPAC name of (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone (CID 176839562) is (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone.
What is the SMILES notation for (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?
The canonical SMILES for (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](CC2CCC(C(F)(F)F)NC2)N(C)C(=O)[C@H](CCC2CCC(C(F)(F)F)C(Cl)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.
What is the InChIKey of (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?
The InChIKey is BIMJJXDCPMZNOO-CUCIPBMISA-N. The full InChI is InChI=1S/C78H126ClF6N13O12/c1-13-49(4)66-73(108)92(7)46-64(101)90(5)47-65(102)94(9)59(41-50-25-17-14-18-26-50)71(106)91(6)45-62(99)87-56(33-30-51-29-32-54(55(79)40-51)77(80,81)82)70(105)95(10)58(42-52-31-34-61(86-44-52)78(83,84)85)69(104)89-76(35-21-22-36-76)75(110)97(12)67(53-27-19-15-20-28-53)74(109)96(11)60(72(107)98-37-23-16-24-38-98)43-63(100)93(8)57(39-48(2)3)68(103)88-66/h48-61,66-67,86H,13-47H2,1-12H3,(H,87,99)(H,88,103)(H,89,104)/t49-,51?,52?,54?,55?,56-,57-,58-,59-,60-,61?,66-,67-/m0/s1.
What are the key properties of (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?
(8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone has a molecular weight of 1587.39 g/mol, XLogP of 7.64, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9,15,18,21,24,30,34,37-octamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-8-[[6-(trifluoromethyl)piperidin-3-yl]methyl]-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone is sourced from PubChem (CID 176839562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 176839562 — identifiers, structure, computed properties (public domain)
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