(3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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
C65H92ClF6N11O11 — CID 171917955
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2C(F)(F)F)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIInChI=1S/C65H92ClF6N11O11/c1-14-39(6)54-61(93)79(10)35-52(86)77(8)36-53(87)81(12)49(33-42-20-15-16-21-43(42)64(67,68)69)60(92)78(9)34-50(84)74-46(26-24-41-23-25-44(45(66)32-41)65(70,71)72)59(91)83-29-19-22-47(83)57(89)76-63(27-17-18-28-63)62(94)82(13)55(38(4)5)58(90)73-40(7)31-51(85)80(11)48(30-37(2)3)56(88)75-54/h15-16,20-21,23,25,32,37-40,46-49,54-55H,14,17-19,22,24,26-31,33-36H2,1-13H3,(H,73,90)(H,74,84)(H,75,88)(H,76,89)/t39-,40+,46-,47?,48-,49-,54-,55-/m0/s1
InChIKeyWFLGUYWNGVZGFS-ZENXIQOMSA-N
MW1352.96 g/mol
LogP5.46
Rot. Bonds10
About (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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 171917955) has the molecular formula C65H92ClF6N11O11 and a molecular weight of 1352.96 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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 | 171917955 |
| Molecular Formula | C65H92ClF6N11O11 |
| Molecular Weight | 1352.96 g/mol |
| Exact Mass | 1351.66 |
| IUPAC Name | (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2C(F)(F)F)N(C)C(=O)CN(C)C(=O)CN(C)C1=O |
| InChI | InChI=1S/C65H92ClF6N11O11/c1-14-39(6)54-61(93)79(10)35-52(86)77(8)36-53(87)81(12)49(33-42-20-15-16-21-43(42)64(67,68)69)60(92)78(9)34-50(84)74-46(26-24-41-23-25-44(45(66)32-41)65(70,71)72)59(91)83-29-19-22-47(83)57(89)76-63(27-17-18-28-63)62(94)82(13)55(38(4)5)58(90)73-40(7)31-51(85)80(11)48(30-37(2)3)56(88)75-54/h15-16,20-21,23,25,32,37-40,46-49,54-55H,14,17-19,22,24,26-31,33-36H2,1-13H3,(H,73,90)(H,74,84)(H,75,88)(H,76,89)/t39-,40+,46-,47?,48-,49-,54-,55-/m0/s1 |
| InChIKey | WFLGUYWNGVZGFS-ZENXIQOMSA-N |
| XLogP | 5.46 |
| TPSA | 258.57 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 94 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1352.96 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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 171917955) is (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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(C)C)N(C)C(=O)C[C@@H](C)NC(=O)[C@H](C(C)C)N(C)C(=O)C2(CCCC2)NC(=O)C2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](Cc2ccccc2C(F)(F)F)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.
What is the InChIKey of (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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 WFLGUYWNGVZGFS-ZENXIQOMSA-N. The full InChI is InChI=1S/C65H92ClF6N11O11/c1-14-39(6)54-61(93)79(10)35-52(86)77(8)36-53(87)81(12)49(33-42-20-15-16-21-43(42)64(67,68)69)60(92)78(9)34-50(84)74-46(26-24-41-23-25-44(45(66)32-41)65(70,71)72)59(91)83-29-19-22-47(83)57(89)76-63(27-17-18-28-63)62(94)82(13)55(38(4)5)58(90)73-40(7)31-51(85)80(11)48(30-37(2)3)56(88)75-54/h15-16,20-21,23,25,32,37-40,46-49,54-55H,14,17-19,22,24,26-31,33-36H2,1-13H3,(H,73,90)(H,74,84)(H,75,88)(H,76,89)/t39-,40+,46-,47?,48-,49-,54-,55-/m0/s1.
What are the key properties of (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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 1352.96 g/mol, XLogP of 5.46, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,18S,21S,25R,28S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethyl)phenyl]methyl]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 171917955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171917955 — identifiers, structure, computed properties (public domain)
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