(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
C69H98ClF6N11O11 — CID 165010521
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-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@@H](C)CC)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(F)(F)F)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C69H98ClF6N11O11/c1-15-40(5)56-64(96)82(11)43(8)60(92)87-33-29-51(87)63(95)84(13)53(37-45-21-25-46(26-22-45)68(71,72)73)62(94)80(9)38-54(88)77-49(28-24-44-23-27-47(48(70)36-44)69(74,75)76)61(93)86-32-19-20-50(86)59(91)79-67(30-17-18-31-67)66(98)85(14)57(41(6)16-2)65(97)81(10)42(7)35-55(89)83(12)52(34-39(3)4)58(90)78-56/h21-23,25-27,36,39-43,49-53,56-57H,15-20,24,28-35,37-38H2,1-14H3,(H,77,88)(H,78,90)(H,79,91)/t40-,41-,42+,43-,49-,50-,51-,52-,53-,56-,57-/m0/s1
InChIKeyJQBWYXCXZTVVIV-GNKDUIRJSA-N
MW1407.05 g/mol
LogP6.72
Rot. Bonds11
About (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone
(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (PubChem CID 165010521) has the molecular formula C69H98ClF6N11O11 and a molecular weight of 1407.05 g/mol. Its IUPAC name is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone.
Molecular Properties
| Compound Name | (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone |
|---|---|
| PubChem CID | 165010521 |
| Molecular Formula | C69H98ClF6N11O11 |
| Molecular Weight | 1407.05 g/mol |
| Exact Mass | 1405.70 |
| IUPAC Name | (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-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@@H](C)CC)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(F)(F)F)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O |
| InChI | InChI=1S/C69H98ClF6N11O11/c1-15-40(5)56-64(96)82(11)43(8)60(92)87-33-29-51(87)63(95)84(13)53(37-45-21-25-46(26-22-45)68(71,72)73)62(94)80(9)38-54(88)77-49(28-24-44-23-27-47(48(70)36-44)69(74,75)76)61(93)86-32-19-20-50(86)59(91)79-67(30-17-18-31-67)66(98)85(14)57(41(6)16-2)65(97)81(10)42(7)35-55(89)83(12)52(34-39(3)4)58(90)78-56/h21-23,25-27,36,39-43,49-53,56-57H,15-20,24,28-35,37-38H2,1-14H3,(H,77,88)(H,78,90)(H,79,91)/t40-,41-,42+,43-,49-,50-,51-,52-,53-,56-,57-/m0/s1 |
| InChIKey | JQBWYXCXZTVVIV-GNKDUIRJSA-N |
| XLogP | 6.72 |
| TPSA | 249.78 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 98 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1407.05 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?
The IUPAC name of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone (CID 165010521) is (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone.
What is the SMILES notation for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?
The canonical SMILES for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-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@@H](C)CC)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(F)(F)F)cc2)N(C)C(=O)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.
What is the InChIKey of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?
The InChIKey is JQBWYXCXZTVVIV-GNKDUIRJSA-N. The full InChI is InChI=1S/C69H98ClF6N11O11/c1-15-40(5)56-64(96)82(11)43(8)60(92)87-33-29-51(87)63(95)84(13)53(37-45-21-25-46(26-22-45)68(71,72)73)62(94)80(9)38-54(88)77-49(28-24-44-23-27-47(48(70)36-44)69(74,75)76)61(93)86-32-19-20-50(86)59(91)79-67(30-17-18-31-67)66(98)85(14)57(41(6)16-2)65(97)81(10)42(7)35-55(89)83(12)52(34-39(3)4)58(90)78-56/h21-23,25-27,36,39-43,49-53,56-57H,15-20,24,28-35,37-38H2,1-14H3,(H,77,88)(H,78,90)(H,79,91)/t40-,41-,42+,43-,49-,50-,51-,52-,53-,56-,57-/m0/s1.
What are the key properties of (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone?
(3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone has a molecular weight of 1407.05 g/mol, XLogP of 6.72, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12S,17S,20S,23S,27R,30S,36S)-20,30-bis[(2S)-butan-2-yl]-3-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-7,10,17,18,24,27,28,31-octamethyl-23-(2-methylpropyl)-9-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-2,5,8,11,16,19,22,25,29,32,35-undecone is sourced from PubChem (CID 165010521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 165010521 — identifiers, structure, computed properties (public domain)
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