(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone
C72H112ClF3N12O13 — CID 156691305
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-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)CN(CCO)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)CN(C)C(=O)CN(C)C1=O
InChIInChI=1S/C72H112ClF3N12O13/c1-12-47(4)62-68(99)82(7)44-60(93)80(5)45-61(94)84(9)55(40-48-24-16-13-17-25-48)66(97)81(6)42-57(90)77-53(31-29-49-28-30-51(52(73)39-49)72(74,75)76)65(96)88(36-37-89)43-58(91)79-71(32-20-21-33-71)70(101)86(11)63(50-26-18-14-19-27-50)69(100)85(10)56(67(98)87-34-22-15-23-35-87)41-59(92)83(8)54(38-46(2)3)64(95)78-62/h28,30,39,46-48,50,53-56,62-63,89H,12-27,29,31-38,40-45H2,1-11H3,(H,77,90)(H,78,95)(H,79,91)/t47-,53-,54-,55-,56-,62-,63-/m0/s1
InChIKeyJRCLBZXGJOIRLX-JTXDJYPWSA-N
MW1446.21 g/mol
LogP5.25
Rot. Bonds13
About (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone
(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone (PubChem CID 156691305) has the molecular formula C72H112ClF3N12O13 and a molecular weight of 1446.21 g/mol. Its IUPAC name is (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone.
Molecular Properties
| Compound Name | (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone |
|---|---|
| PubChem CID | 156691305 |
| Molecular Formula | C72H112ClF3N12O13 |
| Molecular Weight | 1446.21 g/mol |
| Exact Mass | 1444.81 |
| IUPAC Name | (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-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)CN(CCO)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)CN(C)C(=O)CN(C)C1=O |
| InChI | InChI=1S/C72H112ClF3N12O13/c1-12-47(4)62-68(99)82(7)44-60(93)80(5)45-61(94)84(9)55(40-48-24-16-13-17-25-48)66(97)81(6)42-57(90)77-53(31-29-49-28-30-51(52(73)39-49)72(74,75)76)65(96)88(36-37-89)43-58(91)79-71(32-20-21-33-71)70(101)86(11)63(50-26-18-14-19-27-50)69(100)85(10)56(67(98)87-34-22-15-23-35-87)41-59(92)83(8)54(38-46(2)3)64(95)78-62/h28,30,39,46-48,50,53-56,62-63,89H,12-27,29,31-38,40-45H2,1-11H3,(H,77,90)(H,78,95)(H,79,91)/t47-,53-,54-,55-,56-,62-,63-/m0/s1 |
| InChIKey | JRCLBZXGJOIRLX-JTXDJYPWSA-N |
| XLogP | 5.25 |
| TPSA | 290.32 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 101 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1446.21 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?
The IUPAC name of (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone (CID 156691305) is (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone.
What is the SMILES notation for (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?
The canonical SMILES for (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-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)CN(CCO)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)CN(C)C(=O)CN(C)C1=O.
What is the InChIKey of (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?
The InChIKey is JRCLBZXGJOIRLX-JTXDJYPWSA-N. The full InChI is InChI=1S/C72H112ClF3N12O13/c1-12-47(4)62-68(99)82(7)44-60(93)80(5)45-61(94)84(9)55(40-48-24-16-13-17-25-48)66(97)81(6)42-57(90)77-53(31-29-49-28-30-51(52(73)39-49)72(74,75)76)65(96)88(36-37-89)43-58(91)79-71(32-20-21-33-71)70(101)86(11)63(50-26-18-14-19-27-50)69(100)85(10)56(67(98)87-34-22-15-23-35-87)41-59(92)83(8)54(38-46(2)3)64(95)78-62/h28,30,39,46-48,50,53-56,62-63,89H,12-27,29,31-38,40-45H2,1-11H3,(H,77,90)(H,78,95)(H,79,91)/t47-,53-,54-,55-,56-,62-,63-/m0/s1.
What are the key properties of (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone?
(11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone has a molecular weight of 1446.21 g/mol, XLogP of 5.25, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,17S,26S,29S,33S,36S)-26-[(2S)-butan-2-yl]-11-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-36-cyclohexyl-17-(cyclohexylmethyl)-9-(2-hydroxyethyl)-15,18,21,24,30,34,37-heptamethyl-29-(2-methylpropyl)-33-(piperidine-1-carbonyl)-6,9,12,15,18,21,24,27,30,34,37-undecazaspiro[4.33]octatriacontane-7,10,13,16,19,22,25,28,31,35,38-undecone is sourced from PubChem (CID 156691305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156691305 — identifiers, structure, computed properties (public domain)
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