(1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone
C76H116F8N12O14 — CID 177257847
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone
SMILESCCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N3CCOCC3)CC(=O)N(C)[C@@H](CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3CC[C@H]3C(=O)N(C)[C@H]3CC[C@@H](C)CN(C3=O)[C@@H](CC3CCC(C(F)(F)F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CC(F)C(C(F)(F)F)C(F)C3)C(=O)N2C1
InChIInChI=1S/C76H116F8N12O14/c1-11-44(5)62-71(106)94-30-27-55(94)68(103)90(8)54-26-19-43(4)40-95(70(54)105)58(37-45-20-23-48(24-21-45)75(79,80)81)67(102)88(6)42-59(97)85-52(25-22-46-35-50(77)61(51(78)36-46)76(82,83)84)66(101)96-41-49(110-13-3)38-56(96)65(100)87-74(28-16-29-74)73(108)92(10)63(47-17-14-15-18-47)72(107)91(9)57(69(104)93-31-33-109-34-32-93)39-60(98)89(7)53(12-2)64(99)86-62/h43-58,61-63H,11-42H2,1-10H3,(H,85,97)(H,86,99)(H,87,100)/t43-,44+,45?,46?,48?,49-,50?,51?,52+,53+,54+,55+,56+,57+,58+,61?,62+,63+/m1/s1
InChIKeyQHNVUGIJTFMCKJ-MLBFIOHISA-N
MW1573.82 g/mol
LogP5.71
Rot. Bonds12
About (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone
(1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone (PubChem CID 177257847) has the molecular formula C76H116F8N12O14 and a molecular weight of 1573.82 g/mol. Its IUPAC name is (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone.
Molecular Properties
| Compound Name | (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone |
|---|---|
| PubChem CID | 177257847 |
| Molecular Formula | C76H116F8N12O14 |
| Molecular Weight | 1573.82 g/mol |
| Exact Mass | 1572.86 |
| IUPAC Name | (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone |
| SMILES | CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N3CCOCC3)CC(=O)N(C)[C@@H](CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3CC[C@H]3C(=O)N(C)[C@H]3CC[C@@H](C)CN(C3=O)[C@@H](CC3CCC(C(F)(F)F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CC(F)C(C(F)(F)F)C(F)C3)C(=O)N2C1 |
| InChI | InChI=1S/C76H116F8N12O14/c1-11-44(5)62-71(106)94-30-27-55(94)68(103)90(8)54-26-19-43(4)40-95(70(54)105)58(37-45-20-23-48(24-21-45)75(79,80)81)67(102)88(6)42-59(97)85-52(25-22-46-35-50(77)61(51(78)36-46)76(82,83)84)66(101)96-41-49(110-13-3)38-56(96)65(100)87-74(28-16-29-74)73(108)92(10)63(47-17-14-15-18-47)72(107)91(9)57(69(104)93-31-33-109-34-32-93)39-60(98)89(7)53(12-2)64(99)86-62/h43-58,61-63H,11-42H2,1-10H3,(H,85,97)(H,86,99)(H,87,100)/t43-,44+,45?,46?,48?,49-,50?,51?,52+,53+,54+,55+,56+,57+,58+,61?,62+,63+/m1/s1 |
| InChIKey | QHNVUGIJTFMCKJ-MLBFIOHISA-N |
| XLogP | 5.71 |
| TPSA | 288.55 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 110 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1573.82 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 14 |
Frequently Asked Questions
What is the IUPAC name of (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone?
The IUPAC name of (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone (CID 177257847) is (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone.
What is the SMILES notation for (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone?
The canonical SMILES for (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone is CCO[C@@H]1C[C@H]2C(=O)NC3(CCC3)C(=O)N(C)[C@@H](C3CCCC3)C(=O)N(C)[C@H](C(=O)N3CCOCC3)CC(=O)N(C)[C@@H](CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N3CC[C@H]3C(=O)N(C)[C@H]3CC[C@@H](C)CN(C3=O)[C@@H](CC3CCC(C(F)(F)F)CC3)C(=O)N(C)CC(=O)N[C@@H](CCC3CC(F)C(C(F)(F)F)C(F)C3)C(=O)N2C1.
What is the InChIKey of (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone?
The InChIKey is QHNVUGIJTFMCKJ-MLBFIOHISA-N. The full InChI is InChI=1S/C76H116F8N12O14/c1-11-44(5)62-71(106)94-30-27-55(94)68(103)90(8)54-26-19-43(4)40-95(70(54)105)58(37-45-20-23-48(24-21-45)75(79,80)81)67(102)88(6)42-59(97)85-52(25-22-46-35-50(77)61(51(78)36-46)76(82,83)84)66(101)96-41-49(110-13-3)38-56(96)65(100)87-74(28-16-29-74)73(108)92(10)63(47-17-14-15-18-47)72(107)91(9)57(69(104)93-31-33-109-34-32-93)39-60(98)89(7)53(12-2)64(99)86-62/h43-58,61-63H,11-42H2,1-10H3,(H,85,97)(H,86,99)(H,87,100)/t43-,44+,45?,46?,48?,49-,50?,51?,52+,53+,54+,55+,56+,57+,58+,61?,62+,63+/m1/s1.
What are the key properties of (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone?
(1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone has a molecular weight of 1573.82 g/mol, XLogP of 5.71, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9S,12S,16S,19S,25S,27R,31S,37S,40R)-9-[(2S)-butan-2-yl]-19-cyclopentyl-31-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-27-ethoxy-12-ethyl-2,13,17,20,35,40-hexamethyl-16-(morpholine-4-carbonyl)-37-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[2,7,10,13,17,20,23,29,32,35,38-undecazatetracyclo[36.4.1.04,7.025,29]tritetracontane-22,1'-cyclobutane]-3,8,11,14,18,21,24,30,33,36,43-undecone is sourced from PubChem (CID 177257847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177257847 — identifiers, structure, computed properties (public domain)
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