(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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
C66H94ClF6N11O12 — CID 156691242
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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)N(C)C(=O)[C@H](C(C)C)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](Cc2ccccc2OC(F)(F)F)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIInChI=1S/C66H94ClF6N11O12/c1-15-40(6)55-61(93)79(10)36-53(87)77(8)37-54(88)82(13)49(34-43-21-16-17-23-50(43)96-66(71,72)73)60(92)78(9)35-51(85)74-46(27-25-42-24-26-44(45(67)33-42)65(68,69)70)59(91)84-30-20-22-47(84)58(90)76-64(28-18-19-29-64)63(95)83(14)56(39(4)5)62(94)80(11)41(7)32-52(86)81(12)48(31-38(2)3)57(89)75-55/h16-17,21,23-24,26,33,38-41,46-49,55-56H,15,18-20,22,25,27-32,34-37H2,1-14H3,(H,74,85)(H,75,89)(H,76,90)/t40-,41+,46-,47-,48-,49-,55-,56-/m0/s1
InChIKeyZCHSLZGJNSBXDH-ZJAZDQBXSA-N
MW1382.98 g/mol
LogP5.68
Rot. Bonds11
About (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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 156691242) has the molecular formula C66H94ClF6N11O12 and a molecular weight of 1382.98 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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 | 156691242 |
| Molecular Formula | C66H94ClF6N11O12 |
| Molecular Weight | 1382.98 g/mol |
| Exact Mass | 1381.67 |
| IUPAC Name | (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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)N(C)C(=O)[C@H](C(C)C)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](Cc2ccccc2OC(F)(F)F)N(C)C(=O)CN(C)C(=O)CN(C)C1=O |
| InChI | InChI=1S/C66H94ClF6N11O12/c1-15-40(6)55-61(93)79(10)36-53(87)77(8)37-54(88)82(13)49(34-43-21-16-17-23-50(43)96-66(71,72)73)60(92)78(9)35-51(85)74-46(27-25-42-24-26-44(45(67)33-42)65(68,69)70)59(91)84-30-20-22-47(84)58(90)76-64(28-18-19-29-64)63(95)83(14)56(39(4)5)62(94)80(11)41(7)32-52(86)81(12)48(31-38(2)3)57(89)75-55/h16-17,21,23-24,26,33,38-41,46-49,55-56H,15,18-20,22,25,27-32,34-37H2,1-14H3,(H,74,85)(H,75,89)(H,76,90)/t40-,41+,46-,47-,48-,49-,55-,56-/m0/s1 |
| InChIKey | ZCHSLZGJNSBXDH-ZJAZDQBXSA-N |
| XLogP | 5.68 |
| TPSA | 259.01 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 96 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1382.98 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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 156691242) is (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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)N(C)C(=O)[C@H](C(C)C)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](Cc2ccccc2OC(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,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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 ZCHSLZGJNSBXDH-ZJAZDQBXSA-N. The full InChI is InChI=1S/C66H94ClF6N11O12/c1-15-40(6)55-61(93)79(10)36-53(87)77(8)37-54(88)82(13)49(34-43-21-16-17-23-50(43)96-66(71,72)73)60(92)78(9)35-51(85)74-46(27-25-42-24-26-44(45(67)33-42)65(68,69)70)59(91)84-30-20-22-47(84)58(90)76-64(28-18-19-29-64)63(95)83(14)56(39(4)5)62(94)80(11)41(7)32-52(86)81(12)48(31-38(2)3)57(89)75-55/h16-17,21,23-24,26,33,38-41,46-49,55-56H,15,18-20,22,25,27-32,34-37H2,1-14H3,(H,74,85)(H,75,89)(H,76,90)/t40-,41+,46-,47-,48-,49-,55-,56-/m0/s1.
What are the key properties of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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 1382.98 g/mol, XLogP of 5.68, 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,25R,28S,34S)-18-[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,26,29-octamethyl-21-(2-methylpropyl)-28-propan-2-yl-9-[[2-(trifluoromethoxy)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 156691242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 156691242 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.