(3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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
C71H102ClF3N12O12 — CID 156691921
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-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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](CC)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)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)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIInChI=1S/C71H102ClF3N12O12/c1-12-45(4)60-67(97)81(7)42-58(90)79(5)43-59(91)83(9)54(39-47-27-25-44(3)26-28-47)65(95)80(6)41-56(88)76-51(32-30-46-29-31-49(50(72)38-46)71(73,74)75)64(94)87-37-21-24-53(87)63(93)78-70(33-17-18-34-70)69(99)85(11)61(48-22-15-14-16-23-48)68(98)84(10)55(66(96)86-35-19-20-36-86)40-57(89)82(8)52(13-2)62(92)77-60/h25-29,31,38,45,48,51-55,60-61H,12-24,30,32-37,39-43H2,1-11H3,(H,76,88)(H,77,92)(H,78,93)/t45-,51-,52-,53-,54-,55-,60-,61-/m0/s1
InChIKeyCIQXJQJBPRIIKF-HPRRYCLHSA-N
MW1408.12 g/mol
LogP4.98
Rot. Bonds10
About (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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 156691921) has the molecular formula C71H102ClF3N12O12 and a molecular weight of 1408.12 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-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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 | 156691921 |
| Molecular Formula | C71H102ClF3N12O12 |
| Molecular Weight | 1408.12 g/mol |
| Exact Mass | 1406.74 |
| IUPAC Name | (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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](CC)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)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)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O |
| InChI | InChI=1S/C71H102ClF3N12O12/c1-12-45(4)60-67(97)81(7)42-58(90)79(5)43-59(91)83(9)54(39-47-27-25-44(3)26-28-47)65(95)80(6)41-56(88)76-51(32-30-46-29-31-49(50(72)38-46)71(73,74)75)64(94)87-37-21-24-53(87)63(93)78-70(33-17-18-34-70)69(99)85(11)61(48-22-15-14-16-23-48)68(98)84(10)55(66(96)86-35-19-20-36-86)40-57(89)82(8)52(13-2)62(92)77-60/h25-29,31,38,45,48,51-55,60-61H,12-24,30,32-37,39-43H2,1-11H3,(H,76,88)(H,77,92)(H,78,93)/t45-,51-,52-,53-,54-,55-,60-,61-/m0/s1 |
| InChIKey | CIQXJQJBPRIIKF-HPRRYCLHSA-N |
| XLogP | 4.98 |
| TPSA | 270.09 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 99 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1408.12 |
| LogP ≤ 5 | 4.98 |
| 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]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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 156691921) is (3S,9S,18S,21S,25S,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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](CC)N(C)C(=O)C[C@@H](C(=O)N2CCCC2)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)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)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]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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 CIQXJQJBPRIIKF-HPRRYCLHSA-N. The full InChI is InChI=1S/C71H102ClF3N12O12/c1-12-45(4)60-67(97)81(7)42-58(90)79(5)43-59(91)83(9)54(39-47-27-25-44(3)26-28-47)65(95)80(6)41-56(88)76-51(32-30-46-29-31-49(50(72)38-46)71(73,74)75)64(94)87-37-21-24-53(87)63(93)78-70(33-17-18-34-70)69(99)85(11)61(48-22-15-14-16-23-48)68(98)84(10)55(66(96)86-35-19-20-36-86)40-57(89)82(8)52(13-2)62(92)77-60/h25-29,31,38,45,48,51-55,60-61H,12-24,30,32-37,39-43H2,1-11H3,(H,76,88)(H,77,92)(H,78,93)/t45-,51-,52-,53-,54-,55-,60-,61-/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-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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 1408.12 g/mol, XLogP of 4.98, 10 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]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-28-cyclohexyl-21-ethyl-7,10,13,16,22,26,29-heptamethyl-9-[(4-methylphenyl)methyl]-25-(pyrrolidine-1-carbonyl)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 156691921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156691921 — identifiers, structure, computed properties (public domain)
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