(8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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
C67H113F4N11O11 — CID 176839916
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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)N(C)C(=O)[C@H](CC(C)C)NC(=O)C2(CCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CCC(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIInChI=1S/C67H113F4N11O11/c1-17-43(8)58-64(92)78(12)38-56(85)76(10)39-57(86)81(15)53(36-45-23-19-18-20-24-45)63(91)77(11)37-54(83)72-49(28-26-46-25-27-47(48(68)35-46)67(69,70)71)59(87)73-51(32-41(4)5)62(90)82(16)66(29-21-22-30-66)65(93)74-50(31-40(2)3)61(89)79(13)44(9)34-55(84)80(14)52(33-42(6)7)60(88)75-58/h40-53,58H,17-39H2,1-16H3,(H,72,83)(H,73,87)(H,74,93)(H,75,88)/t43-,44+,46?,47?,48?,49-,50-,51-,52-,53-,58-/m0/s1
InChIKeyPDQJRFBFTBQWSD-IWTHADQDSA-N
MW1324.70 g/mol
LogP6.23
Rot. Bonds13
About (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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 176839916) has the molecular formula C67H113F4N11O11 and a molecular weight of 1324.70 g/mol. Its IUPAC name is (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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 | 176839916 |
| Molecular Formula | C67H113F4N11O11 |
| Molecular Weight | 1324.70 g/mol |
| Exact Mass | 1323.86 |
| IUPAC Name | (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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)N(C)C(=O)[C@H](CC(C)C)NC(=O)C2(CCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CCC(C(F)(F)F)C(F)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/C67H113F4N11O11/c1-17-43(8)58-64(92)78(12)38-56(85)76(10)39-57(86)81(15)53(36-45-23-19-18-20-24-45)63(91)77(11)37-54(83)72-49(28-26-46-25-27-47(48(68)35-46)67(69,70)71)59(87)73-51(32-41(4)5)62(90)82(16)66(29-21-22-30-66)65(93)74-50(31-40(2)3)61(89)79(13)44(9)34-55(84)80(14)52(33-42(6)7)60(88)75-58/h40-53,58H,17-39H2,1-16H3,(H,72,83)(H,73,87)(H,74,93)(H,75,88)/t43-,44+,46?,47?,48?,49-,50-,51-,52-,53-,58-/m0/s1 |
| InChIKey | PDQJRFBFTBQWSD-IWTHADQDSA-N |
| XLogP | 6.23 |
| TPSA | 258.57 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 93 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1324.70 |
| LogP ≤ 5 | 6.23 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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 176839916) is (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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)N(C)C(=O)[C@H](CC(C)C)NC(=O)C2(CCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CCC(C(F)(F)F)C(F)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,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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 PDQJRFBFTBQWSD-IWTHADQDSA-N. The full InChI is InChI=1S/C67H113F4N11O11/c1-17-43(8)58-64(92)78(12)38-56(85)76(10)39-57(86)81(15)53(36-45-23-19-18-20-24-45)63(91)77(11)37-54(83)72-49(28-26-46-25-27-47(48(68)35-46)67(69,70)71)59(87)73-51(32-41(4)5)62(90)82(16)66(29-21-22-30-66)65(93)74-50(31-40(2)3)61(89)79(13)44(9)34-55(84)80(14)52(33-42(6)7)60(88)75-58/h40-53,58H,17-39H2,1-16H3,(H,72,83)(H,73,87)(H,74,93)(H,75,88)/t43-,44+,46?,47?,48?,49-,50-,51-,52-,53-,58-/m0/s1.
What are the key properties of (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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 1324.70 g/mol, XLogP of 6.23, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,17S,26S,29S,33R,36S)-26-[(2S)-butan-2-yl]-17-(cyclohexylmethyl)-11-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-6,15,18,21,24,30,33,34-octamethyl-8,29,36-tris(2-methylpropyl)-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 176839916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 176839916 — identifiers, structure, computed properties (public domain)
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