(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone
C68H112F4N12O12 — CID 176839421
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-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](C(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=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/C68H112F4N12O12/c1-16-43(6)57-64(94)78(11)39-55(87)76(9)40-56(88)80(13)51(36-44-24-19-17-20-25-44)62(92)77(10)38-53(85)73-48(30-28-45-27-29-46(47(69)35-45)68(70,71)72)61(91)84-33-23-26-49(84)60(90)75-67(7,8)66(96)82(15)58(42(4)5)65(95)81(14)52(63(93)83-31-21-18-22-32-83)37-54(86)79(12)50(34-41(2)3)59(89)74-57/h41-52,57-58H,16-40H2,1-15H3,(H,73,85)(H,74,89)(H,75,90)/t43-,45?,46?,47?,48-,49-,50-,51-,52-,57-,58-/m0/s1
InChIKeyLYSHWWLSHAKNTO-MKHZNZGHSA-N
MW1365.71 g/mol
LogP4.76
Rot. Bonds11
About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone
(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone (PubChem CID 176839421) has the molecular formula C68H112F4N12O12 and a molecular weight of 1365.71 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-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]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone |
|---|---|
| PubChem CID | 176839421 |
| Molecular Formula | C68H112F4N12O12 |
| Molecular Weight | 1365.71 g/mol |
| Exact Mass | 1364.85 |
| IUPAC Name | (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-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](C(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=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/C68H112F4N12O12/c1-16-43(6)57-64(94)78(11)39-55(87)76(9)40-56(88)80(13)51(36-44-24-19-17-20-25-44)62(92)77(10)38-53(85)73-48(30-28-45-27-29-46(47(69)35-45)68(70,71)72)61(91)84-33-23-26-49(84)60(90)75-67(7,8)66(96)82(15)58(42(4)5)65(95)81(14)52(63(93)83-31-21-18-22-32-83)37-54(86)79(12)50(34-41(2)3)59(89)74-57/h41-52,57-58H,16-40H2,1-15H3,(H,73,85)(H,74,89)(H,75,90)/t43-,45?,46?,47?,48-,49-,50-,51-,52-,57-,58-/m0/s1 |
| InChIKey | LYSHWWLSHAKNTO-MKHZNZGHSA-N |
| XLogP | 4.76 |
| TPSA | 270.09 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 96 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1365.71 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-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]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone (CID 176839421) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-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]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-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]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-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](C(C)C)N(C)C(=O)C(C)(C)NC(=O)[C@@H]2CCCN2C(=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 (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone?
The InChIKey is LYSHWWLSHAKNTO-MKHZNZGHSA-N. The full InChI is InChI=1S/C68H112F4N12O12/c1-16-43(6)57-64(94)78(11)39-55(87)76(9)40-56(88)80(13)51(36-44-24-19-17-20-25-44)62(92)77(10)38-53(85)73-48(30-28-45-27-29-46(47(69)35-45)68(70,71)72)61(91)84-33-23-26-49(84)60(90)75-67(7,8)66(96)82(15)58(42(4)5)65(95)81(14)52(63(93)83-31-21-18-22-32-83)37-54(86)79(12)50(34-41(2)3)59(89)74-57/h41-52,57-58H,16-40H2,1-15H3,(H,73,85)(H,74,89)(H,75,90)/t43-,45?,46?,47?,48-,49-,50-,51-,52-,57-,58-/m0/s1.
What are the key properties of (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone?
(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone has a molecular weight of 1365.71 g/mol, XLogP of 4.76, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-3-[2-[3-fluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-7,10,13,16,22,26,29,31,31-nonamethyl-21-(2-methylpropyl)-25-(piperidine-1-carbonyl)-28-propan-2-yl-1,4,7,10,13,16,19,22,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,11,14,17,20,23,27,30,33-undecone is sourced from PubChem (CID 176839421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 176839421 — identifiers, structure, computed properties (public domain)
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