(6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone
C79H117ClF3N13O12 — CID 156691236
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](Cc2cncc(C)c2)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O
InChIInChI=1S/C79H117ClF3N13O12/c1-13-51(5)67-75(106)89(7)48-66(99)96-38-33-59(96)73(104)92(10)62(42-52-25-17-14-18-26-52)72(103)88(6)47-64(97)85-58(32-30-53-29-31-56(57(80)41-53)79(81,82)83)71(102)91(9)61(43-54-40-50(4)45-84-46-54)70(101)87-78(34-21-22-35-78)77(108)94(12)68(55-27-19-15-20-28-55)76(107)93(11)63(74(105)95-36-23-16-24-37-95)44-65(98)90(8)60(39-49(2)3)69(100)86-67/h29,31,40-41,45-46,49,51-52,55,58-63,67-68H,13-28,30,32-39,42-44,47-48H2,1-12H3,(H,85,97)(H,86,100)(H,87,101)/t51-,58-,59-,60-,61-,62-,63-,67-,68-/m0/s1
InChIKeyOOPWYSSHKXPFSD-OSPVEXOVSA-N
MW1533.33 g/mol
LogP7.35
Rot. Bonds13
About (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone
(6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone (PubChem CID 156691236) has the molecular formula C79H117ClF3N13O12 and a molecular weight of 1533.33 g/mol. Its IUPAC name is (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone.
Molecular Properties
| Compound Name | (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone |
|---|---|
| PubChem CID | 156691236 |
| Molecular Formula | C79H117ClF3N13O12 |
| Molecular Weight | 1533.33 g/mol |
| Exact Mass | 1531.86 |
| IUPAC Name | (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone |
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](Cc2cncc(C)c2)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O |
| InChI | InChI=1S/C79H117ClF3N13O12/c1-13-51(5)67-75(106)89(7)48-66(99)96-38-33-59(96)73(104)92(10)62(42-52-25-17-14-18-26-52)72(103)88(6)47-64(97)85-58(32-30-53-29-31-56(57(80)41-53)79(81,82)83)71(102)91(9)61(43-54-40-50(4)45-84-46-54)70(101)87-78(34-21-22-35-78)77(108)94(12)68(55-27-19-15-20-28-55)76(107)93(11)63(74(105)95-36-23-16-24-37-95)44-65(98)90(8)60(39-49(2)3)69(100)86-67/h29,31,40-41,45-46,49,51-52,55,58-63,67-68H,13-28,30,32-39,42-44,47-48H2,1-12H3,(H,85,97)(H,86,100)(H,87,101)/t51-,58-,59-,60-,61-,62-,63-,67-,68-/m0/s1 |
| InChIKey | OOPWYSSHKXPFSD-OSPVEXOVSA-N |
| XLogP | 7.35 |
| TPSA | 282.98 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 108 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1533.33 |
| LogP ≤ 5 | 7.35 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone?
The IUPAC name of (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone (CID 156691236) is (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone.
What is the SMILES notation for (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone?
The canonical SMILES for (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@H](Cc2cncc(C)c2)N(C)C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@@H]2CCN2C(=O)CN(C)C1=O.
What is the InChIKey of (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone?
The InChIKey is OOPWYSSHKXPFSD-OSPVEXOVSA-N. The full InChI is InChI=1S/C79H117ClF3N13O12/c1-13-51(5)67-75(106)89(7)48-66(99)96-38-33-59(96)73(104)92(10)62(42-52-25-17-14-18-26-52)72(103)88(6)47-64(97)85-58(32-30-53-29-31-56(57(80)41-53)79(81,82)83)71(102)91(9)61(43-54-40-50(4)45-84-46-54)70(101)87-78(34-21-22-35-78)77(108)94(12)68(55-27-19-15-20-28-55)76(107)93(11)63(74(105)95-36-23-16-24-37-95)44-65(98)90(8)60(39-49(2)3)69(100)86-67/h29,31,40-41,45-46,49,51-52,55,58-63,67-68H,13-28,30,32-39,42-44,47-48H2,1-12H3,(H,85,97)(H,86,100)(H,87,101)/t51-,58-,59-,60-,61-,62-,63-,67-,68-/m0/s1.
What are the key properties of (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone?
(6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone has a molecular weight of 1533.33 g/mol, XLogP of 7.35, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,13S,16S,22S,25S,31S,34S)-6-[(2S)-butan-2-yl]-25-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-16-cyclohexyl-31-(cyclohexylmethyl)-4,10,14,17,23,29,32-heptamethyl-9-(2-methylpropyl)-22-[(5-methyl-3-pyridinyl)methyl]-13-(piperidine-1-carbonyl)spiro[1,4,7,10,14,17,20,23,26,29,32-undecazabicyclo[32.2.0]hexatriacontane-19,1'-cyclopentane]-2,5,8,11,15,18,21,24,27,30,33-undecone is sourced from PubChem (CID 156691236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156691236 — identifiers, structure, computed properties (public domain)
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