(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide
C76H122ClF3N12O13 — CID 177257851
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide
SMILESCCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3C/C=C\CCN(C3=O)[C@@H](CC3CCC(C)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CCC(C(F)(F)F)C(Cl)C3)C(=O)N2C1
InChIInChI=1S/C76H122ClF3N12O13/c1-15-48(6)64-72(102)86(10)45-63(95)87(11)56-26-18-17-23-37-91(71(56)101)60(40-50-29-27-47(5)28-30-50)70(100)85(9)44-61(93)81-55(34-32-49-31-33-53(54(77)39-49)76(78,79)80)68(98)92-43-52(105-16-2)41-58(92)67(97)83-75(35-21-22-36-75)74(104)90(14)65(51-24-19-20-25-51)73(103)89(13)59(69(99)84(7)8)42-62(94)88(12)57(38-46(3)4)66(96)82-64/h17-18,46-60,64-65H,15-16,19-45H2,1-14H3,(H,81,93)(H,82,96)(H,83,97)/b18-17-/t47?,48-,49?,50?,52+,53?,54?,55-,56-,57-,58-,59-,60-,64-,65-/m0/s1
InChIKeyGMBYPJNZFPEZFD-RFUVYKBXSA-N
MW1504.33 g/mol
LogP6.52
Rot. Bonds13
About (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide
(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide (PubChem CID 177257851) has the molecular formula C76H122ClF3N12O13 and a molecular weight of 1504.33 g/mol. Its IUPAC name is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide.
Molecular Properties
| Compound Name | (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide |
|---|---|
| PubChem CID | 177257851 |
| Molecular Formula | C76H122ClF3N12O13 |
| Molecular Weight | 1504.33 g/mol |
| Exact Mass | 1502.89 |
| IUPAC Name | (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide |
| SMILES | CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3C/C=C\CCN(C3=O)[C@@H](CC3CCC(C)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CCC(C(F)(F)F)C(Cl)C3)C(=O)N2C1 |
| InChI | InChI=1S/C76H122ClF3N12O13/c1-15-48(6)64-72(102)86(10)45-63(95)87(11)56-26-18-17-23-37-91(71(56)101)60(40-50-29-27-47(5)28-30-50)70(100)85(9)44-61(93)81-55(34-32-49-31-33-53(54(77)39-49)76(78,79)80)68(98)92-43-52(105-16-2)41-58(92)67(97)83-75(35-21-22-36-75)74(104)90(14)65(51-24-19-20-25-51)73(103)89(13)59(69(99)84(7)8)42-62(94)88(12)57(38-46(3)4)66(96)82-64/h17-18,46-60,64-65H,15-16,19-45H2,1-14H3,(H,81,93)(H,82,96)(H,83,97)/b18-17-/t47?,48-,49?,50?,52+,53?,54?,55-,56-,57-,58-,59-,60-,64-,65-/m0/s1 |
| InChIKey | GMBYPJNZFPEZFD-RFUVYKBXSA-N |
| XLogP | 6.52 |
| TPSA | 279.32 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 105 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1504.33 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide?
The IUPAC name of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide (CID 177257851) is (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide.
What is the SMILES notation for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide?
The canonical SMILES for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide is CCO[C@@H]1C[C@H]2C(=O)NC3(CCCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N(C)C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N(C)CC(=O)N(C)[C@H]3C/C=C\CCN(C3=O)[C@@H](CC3CCC(C)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CCC(C(F)(F)F)C(Cl)C3)C(=O)N2C1.
What is the InChIKey of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide?
The InChIKey is GMBYPJNZFPEZFD-RFUVYKBXSA-N. The full InChI is InChI=1S/C76H122ClF3N12O13/c1-15-48(6)64-72(102)86(10)45-63(95)87(11)56-26-18-17-23-37-91(71(56)101)60(40-50-29-27-47(5)28-30-50)70(100)85(9)44-61(93)81-55(34-32-49-31-33-53(54(77)39-49)76(78,79)80)68(98)92-43-52(105-16-2)41-58(92)67(97)83-75(35-21-22-36-75)74(104)90(14)65(51-24-19-20-25-51)73(103)89(13)59(69(99)84(7)8)42-62(94)88(12)57(38-46(3)4)66(96)82-64/h17-18,46-60,64-65H,15-16,19-45H2,1-14H3,(H,81,93)(H,82,96)(H,83,97)/b18-17-/t47?,48-,49?,50?,52+,53?,54?,55-,56-,57-,58-,59-,60-,64-,65-/m0/s1.
What are the key properties of (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide?
(2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide has a molecular weight of 1504.33 g/mol, XLogP of 6.52, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S,12R,14S,20S,23S,27S,30S,36S,38Z)-30-[(2S)-butan-2-yl]-8-[2-[3-chloro-4-(trifluoromethyl)cyclohexyl]ethyl]-20-cyclopentyl-12-ethoxy-N,N,4,19,22,26,32,35-octamethyl-2-[(4-methylcyclohexyl)methyl]-27-(2-methylpropyl)-3,6,9,15,18,21,25,28,31,34,42-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracont-38-ene-17,1'-cyclopentane]-23-carboxamide is sourced from PubChem (CID 177257851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177257851 — identifiers, structure, computed properties (public domain)
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