(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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
C70H107F3N12O12 — CID 156691132
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](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]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIInChI=1S/C70H107F3N12O12/c1-11-45(2)59-66(95)79(6)43-57(88)77(4)44-58(89)81(8)53(40-48-24-15-12-16-25-48)64(93)78(5)42-55(86)74-51(34-31-47-29-32-50(33-30-47)70(71,72)73)63(92)85-39-23-28-52(85)62(91)76-69(35-19-20-36-69)68(97)83(10)60(49-26-17-13-18-27-49)67(96)82(9)54(65(94)84-37-21-14-22-38-84)41-56(87)80(7)46(3)61(90)75-59/h29-30,32-33,45-46,48-49,51-54,59-60H,11-28,31,34-44H2,1-10H3,(H,74,86)(H,75,90)(H,76,91)/t45-,46-,51-,52-,53-,54-,59-,60-/m0/s1
InChIKeyHERYNIBZNRGFKD-FPUNUEPOSA-N
MW1365.69 g/mol
LogP4.74
Rot. Bonds9
About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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 156691132) has the molecular formula C70H107F3N12O12 and a molecular weight of 1365.69 g/mol. Its IUPAC name is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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 | 156691132 |
| Molecular Formula | C70H107F3N12O12 |
| Molecular Weight | 1365.69 g/mol |
| Exact Mass | 1364.81 |
| IUPAC Name | (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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 | CC[C@H](C)[C@@H]1NC(=O)[C@H](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]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O |
| InChI | InChI=1S/C70H107F3N12O12/c1-11-45(2)59-66(95)79(6)43-57(88)77(4)44-58(89)81(8)53(40-48-24-15-12-16-25-48)64(93)78(5)42-55(86)74-51(34-31-47-29-32-50(33-30-47)70(71,72)73)63(92)85-39-23-28-52(85)62(91)76-69(35-19-20-36-69)68(97)83(10)60(49-26-17-13-18-27-49)67(96)82(9)54(65(94)84-37-21-14-22-38-84)41-56(87)80(7)46(3)61(90)75-59/h29-30,32-33,45-46,48-49,51-54,59-60H,11-28,31,34-44H2,1-10H3,(H,74,86)(H,75,90)(H,76,91)/t45-,46-,51-,52-,53-,54-,59-,60-/m0/s1 |
| InChIKey | HERYNIBZNRGFKD-FPUNUEPOSA-N |
| XLogP | 4.74 |
| TPSA | 270.09 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 97 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1365.69 |
| LogP ≤ 5 | 4.74 |
| 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]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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 156691132) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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 CC[C@H](C)[C@@H]1NC(=O)[C@H](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]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)cc2)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]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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 HERYNIBZNRGFKD-FPUNUEPOSA-N. The full InChI is InChI=1S/C70H107F3N12O12/c1-11-45(2)59-66(95)79(6)43-57(88)77(4)44-58(89)81(8)53(40-48-24-15-12-16-25-48)64(93)78(5)42-55(86)74-51(34-31-47-29-32-50(33-30-47)70(71,72)73)63(92)85-39-23-28-52(85)62(91)76-69(35-19-20-36-69)68(97)83(10)60(49-26-17-13-18-27-49)67(96)82(9)54(65(94)84-37-21-14-22-38-84)41-56(87)80(7)46(3)61(90)75-59/h29-30,32-33,45-46,48-49,51-54,59-60H,11-28,31,34-44H2,1-10H3,(H,74,86)(H,75,90)(H,76,91)/t45-,46-,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]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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 1365.69 g/mol, XLogP of 4.74, 9 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]-28-cyclohexyl-9-(cyclohexylmethyl)-7,10,13,16,21,22,26,29-octamethyl-25-(piperidine-1-carbonyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]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 156691132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156691132 — identifiers, structure, computed properties (public domain)
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