(3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide
C74H112ClF3N12O14 — CID 156691151
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)CN(CCOCC(C)(C)O)C(=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)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O
InChIInChI=1S/C74H112ClF3N12O14/c1-19-46(6)61-69(100)84(14)48(8)64(95)90-34-31-54(90)68(99)86(16)56(39-50-25-23-45(5)24-26-50)67(98)83(13)41-58(91)79-53(30-28-49-27-29-51(52(75)38-49)74(76,77)78)65(96)89(35-36-104-43-72(9,10)103)42-59(92)81-73(32-21-22-33-73)71(102)88(18)62(47(7)20-2)70(101)87(17)57(66(97)82(11)12)40-60(93)85(15)55(37-44(3)4)63(94)80-61/h23-27,29,38,44,46-48,53-57,61-62,103H,19-22,28,30-37,39-43H2,1-18H3,(H,79,91)(H,80,94)(H,81,92)/t46-,47-,48-,53-,54-,55-,56-,57-,61-,62-/m0/s1
InChIKeyVAAIISLIFWWTON-FFBHXIPPSA-N
MW1486.23 g/mol
LogP4.70
Rot. Bonds17
About (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide
(3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide (PubChem CID 156691151) has the molecular formula C74H112ClF3N12O14 and a molecular weight of 1486.23 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide.
Molecular Properties
| Compound Name | (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide |
|---|---|
| PubChem CID | 156691151 |
| Molecular Formula | C74H112ClF3N12O14 |
| Molecular Weight | 1486.23 g/mol |
| Exact Mass | 1484.81 |
| IUPAC Name | (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide |
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)CN(CCOCC(C)(C)O)C(=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)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O |
| InChI | InChI=1S/C74H112ClF3N12O14/c1-19-46(6)61-69(100)84(14)48(8)64(95)90-34-31-54(90)68(99)86(16)56(39-50-25-23-45(5)24-26-50)67(98)83(13)41-58(91)79-53(30-28-49-27-29-51(52(75)38-49)74(76,77)78)65(96)89(35-36-104-43-72(9,10)103)42-59(92)81-73(32-21-22-33-73)71(102)88(18)62(47(7)20-2)70(101)87(17)57(66(97)82(11)12)40-60(93)85(15)55(37-44(3)4)63(94)80-61/h23-27,29,38,44,46-48,53-57,61-62,103H,19-22,28,30-37,39-43H2,1-18H3,(H,79,91)(H,80,94)(H,81,92)/t46-,47-,48-,53-,54-,55-,56-,57-,61-,62-/m0/s1 |
| InChIKey | VAAIISLIFWWTON-FFBHXIPPSA-N |
| XLogP | 4.70 |
| TPSA | 299.55 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 104 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1486.23 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?
The IUPAC name of (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide (CID 156691151) is (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide.
What is the SMILES notation for (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?
The canonical SMILES for (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C2(CCCC2)NC(=O)CN(CCOCC(C)(C)O)C(=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)[C@@H]2CCN2C(=O)[C@H](C)N(C)C1=O.
What is the InChIKey of (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?
The InChIKey is VAAIISLIFWWTON-FFBHXIPPSA-N. The full InChI is InChI=1S/C74H112ClF3N12O14/c1-19-46(6)61-69(100)84(14)48(8)64(95)90-34-31-54(90)68(99)86(16)56(39-50-25-23-45(5)24-26-50)67(98)83(13)41-58(91)79-53(30-28-49-27-29-51(52(75)38-49)74(76,77)78)65(96)89(35-36-104-43-72(9,10)103)42-59(92)81-73(32-21-22-33-73)71(102)88(18)62(47(7)20-2)70(101)87(17)57(66(97)82(11)12)40-60(93)85(15)55(37-44(3)4)63(94)80-61/h23-27,29,38,44,46-48,53-57,61-62,103H,19-22,28,30-37,39-43H2,1-18H3,(H,79,91)(H,80,94)(H,81,92)/t46-,47-,48-,53-,54-,55-,56-,57-,61-,62-/m0/s1.
What are the key properties of (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide?
(3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide has a molecular weight of 1486.23 g/mol, XLogP of 4.70, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,13S,16S,25S,31S,34S)-6,16-bis[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-23-[2-(2-hydroxy-2-methylpropoxy)ethyl]-N,N,3,4,10,14,17,29,32-nonamethyl-31-[(4-methylphenyl)methyl]-9-(2-methylpropyl)-2,5,8,11,15,18,21,24,27,30,33-undecaoxospiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-13-carboxamide is sourced from PubChem (CID 156691151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156691151 — identifiers, structure, computed properties (public domain)
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