(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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
C64H92Cl2F3N11O12 — CID 156691948
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](COc2ccccc2Cl)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIInChI=1S/C64H92Cl2F3N11O12/c1-14-39(6)54-61(90)76(10)34-52(83)74(8)35-53(84)78(12)48(36-92-49-22-16-15-20-43(49)65)60(89)75(9)33-50(81)71-45(26-24-41-23-25-42(44(66)32-41)64(67,68)69)59(88)80-29-19-21-46(80)57(86)73-63(27-17-18-28-63)62(91)79(13)55(38(4)5)58(87)70-40(7)31-51(82)77(11)47(30-37(2)3)56(85)72-54/h15-16,20,22-23,25,32,37-40,45-48,54-55H,14,17-19,21,24,26-31,33-36H2,1-13H3,(H,70,87)(H,71,81)(H,72,85)(H,73,86)/t39-,40+,45-,46-,47-,48-,54-,55-/m0/s1
InChIKeyQPZAFNUUMIDJRJ-KKSWQHDUSA-N
MW1335.40 g/mol
LogP4.93
Rot. Bonds11
About (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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 156691948) has the molecular formula C64H92Cl2F3N11O12 and a molecular weight of 1335.40 g/mol. Its IUPAC name is (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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 | 156691948 |
| Molecular Formula | C64H92Cl2F3N11O12 |
| Molecular Weight | 1335.40 g/mol |
| Exact Mass | 1333.63 |
| IUPAC Name | (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](COc2ccccc2Cl)N(C)C(=O)CN(C)C(=O)CN(C)C1=O |
| InChI | InChI=1S/C64H92Cl2F3N11O12/c1-14-39(6)54-61(90)76(10)34-52(83)74(8)35-53(84)78(12)48(36-92-49-22-16-15-20-43(49)65)60(89)75(9)33-50(81)71-45(26-24-41-23-25-42(44(66)32-41)64(67,68)69)59(88)80-29-19-21-46(80)57(86)73-63(27-17-18-28-63)62(91)79(13)55(38(4)5)58(87)70-40(7)31-51(82)77(11)47(30-37(2)3)56(85)72-54/h15-16,20,22-23,25,32,37-40,45-48,54-55H,14,17-19,21,24,26-31,33-36H2,1-13H3,(H,70,87)(H,71,81)(H,72,85)(H,73,86)/t39-,40+,45-,46-,47-,48-,54-,55-/m0/s1 |
| InChIKey | QPZAFNUUMIDJRJ-KKSWQHDUSA-N |
| XLogP | 4.93 |
| TPSA | 267.80 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 92 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1335.40 |
| LogP ≤ 5 | 4.93 |
| H-Bond Donors ≤ 5 | 4 |
| 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]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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 156691948) is (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](COc2ccccc2Cl)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]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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 QPZAFNUUMIDJRJ-KKSWQHDUSA-N. The full InChI is InChI=1S/C64H92Cl2F3N11O12/c1-14-39(6)54-61(90)76(10)34-52(83)74(8)35-53(84)78(12)48(36-92-49-22-16-15-20-43(49)65)60(89)75(9)33-50(81)71-45(26-24-41-23-25-42(44(66)32-41)64(67,68)69)59(88)80-29-19-21-46(80)57(86)73-63(27-17-18-28-63)62(91)79(13)55(38(4)5)58(87)70-40(7)31-51(82)77(11)47(30-37(2)3)56(85)72-54/h15-16,20,22-23,25,32,37-40,45-48,54-55H,14,17-19,21,24,26-31,33-36H2,1-13H3,(H,70,87)(H,71,81)(H,72,85)(H,73,86)/t39-,40+,45-,46-,47-,48-,54-,55-/m0/s1.
What are the key properties of (3S,9S,18S,21S,25R,28S,34S)-18-[(2S)-butan-2-yl]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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 1335.40 g/mol, XLogP of 4.93, 11 rotatable bonds, 4 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]-9-[(2-chlorophenoxy)methyl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,13,16,22,25,29-heptamethyl-21-(2-methylpropyl)-28-propan-2-ylspiro[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 156691948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156691948 — identifiers, structure, computed properties (public domain)
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