(2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone
C72H108F10N12O13 — CID 177258857
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CCCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O
InChIInChI=1S/C72H108F10N12O13/c1-10-41(2)58-66(104)87(5)39-56(97)89(7)50-19-12-11-15-28-93(65(50)103)52(35-43-20-23-46(24-21-43)71(77,78)79)63(101)86(4)38-54(95)83-49(25-22-44-33-47(73)57(48(74)34-44)72(80,81)82)62(100)94-40-70(75,76)37-53(94)61(99)85-69(26-16-27-69)68(106)91(9)59(45-17-13-14-18-45)67(105)90(8)51(64(102)92-29-31-107-32-30-92)36-55(96)88(6)42(3)60(98)84-58/h41-53,57-59H,10-40H2,1-9H3,(H,83,95)(H,84,98)(H,85,99)/t41-,42-,43?,44?,46?,47?,48?,49-,50-,51-,52-,53-,57?,58-,59-/m0/s1
InChIKeyMOKRTGVIZGURDR-GRGAQOPXSA-N
MW1539.71 g/mol
LogP5.55
Rot. Bonds9
About (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone
(2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone (PubChem CID 177258857) has the molecular formula C72H108F10N12O13 and a molecular weight of 1539.71 g/mol. Its IUPAC name is (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone.
Molecular Properties
| Compound Name | (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone |
|---|---|
| PubChem CID | 177258857 |
| Molecular Formula | C72H108F10N12O13 |
| Molecular Weight | 1539.71 g/mol |
| Exact Mass | 1538.80 |
| IUPAC Name | (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone |
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CCCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O |
| InChI | InChI=1S/C72H108F10N12O13/c1-10-41(2)58-66(104)87(5)39-56(97)89(7)50-19-12-11-15-28-93(65(50)103)52(35-43-20-23-46(24-21-43)71(77,78)79)63(101)86(4)38-54(95)83-49(25-22-44-33-47(73)57(48(74)34-44)72(80,81)82)62(100)94-40-70(75,76)37-53(94)61(99)85-69(26-16-27-69)68(106)91(9)59(45-17-13-14-18-45)67(105)90(8)51(64(102)92-29-31-107-32-30-92)36-55(96)88(6)42(3)60(98)84-58/h41-53,57-59H,10-40H2,1-9H3,(H,83,95)(H,84,98)(H,85,99)/t41-,42-,43?,44?,46?,47?,48?,49-,50-,51-,52-,53-,57?,58-,59-/m0/s1 |
| InChIKey | MOKRTGVIZGURDR-GRGAQOPXSA-N |
| XLogP | 5.55 |
| TPSA | 279.32 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 107 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1539.71 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone?
The IUPAC name of (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone (CID 177258857) is (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone.
What is the SMILES notation for (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone?
The canonical SMILES for (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C(=O)N2CCOCC2)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2CC(F)(F)CN2C(=O)[C@H](CCC2CC(F)C(C(F)(F)F)C(F)C2)NC(=O)CN(C)C(=O)[C@H](CC2CCC(C(F)(F)F)CC2)N2CCCCC[C@@H](C2=O)N(C)C(=O)CN(C)C1=O.
What is the InChIKey of (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone?
The InChIKey is MOKRTGVIZGURDR-GRGAQOPXSA-N. The full InChI is InChI=1S/C72H108F10N12O13/c1-10-41(2)58-66(104)87(5)39-56(97)89(7)50-19-12-11-15-28-93(65(50)103)52(35-43-20-23-46(24-21-43)71(77,78)79)63(101)86(4)38-54(95)83-49(25-22-44-33-47(73)57(48(74)34-44)72(80,81)82)62(100)94-40-70(75,76)37-53(94)61(99)85-69(26-16-27-69)68(106)91(9)59(45-17-13-14-18-45)67(105)90(8)51(64(102)92-29-31-107-32-30-92)36-55(96)88(6)42(3)60(98)84-58/h41-53,57-59H,10-40H2,1-9H3,(H,83,95)(H,84,98)(H,85,99)/t41-,42-,43?,44?,46?,47?,48?,49-,50-,51-,52-,53-,57?,58-,59-/m0/s1.
What are the key properties of (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone?
(2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone has a molecular weight of 1539.71 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S,14S,20S,23S,27S,30S,36S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-8-[2-[3,5-difluoro-4-(trifluoromethyl)cyclohexyl]ethyl]-12,12-difluoro-4,19,22,26,27,32,35-heptamethyl-23-(morpholine-4-carbonyl)-2-[[4-(trifluoromethyl)cyclohexyl]methyl]spiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.5.1.010,14]dotetracontane-17,1'-cyclobutane]-3,6,9,15,18,21,25,28,31,34,42-undecone is sourced from PubChem (CID 177258857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177258857 — identifiers, structure, computed properties (public domain)
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