(3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
C65H95ClF3N11O11 — CID 171918298
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](C2CCC2)N(C)C(=O)C(C)(C)N(C)C(=O)CN(c2ccccc2)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/C65H95ClF3N11O11/c1-15-40(2)56-61(89)74(9)37-53(83)72(7)38-54(84)77(12)50(35-43-23-18-16-19-24-43)60(88)73(8)36-51(81)70-49(32-30-44-29-31-47(48(66)34-44)65(67,68)69)59(87)80(46-27-20-17-21-28-46)39-55(85)79(14)64(5,6)63(91)78(13)57(45-25-22-26-45)62(90)75(10)41(3)33-52(82)76(11)42(4)58(86)71-56/h17,20-21,27-29,31,34,40-43,45,49-50,56-57H,15-16,18-19,22-26,30,32-33,35-39H2,1-14H3,(H,70,81)(H,71,86)/t40-,41+,42-,49-,50-,56-,57-/m0/s1
InChIKeyIAUILPNVPBLSQN-AZSDEIAXSA-N
MW1298.99 g/mol
LogP5.47
Rot. Bonds9
About (3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
(3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 171918298) has the molecular formula C65H95ClF3N11O11 and a molecular weight of 1298.99 g/mol. Its IUPAC name is (3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.
Molecular Properties
| Compound Name | (3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
|---|---|
| PubChem CID | 171918298 |
| Molecular Formula | C65H95ClF3N11O11 |
| Molecular Weight | 1298.99 g/mol |
| Exact Mass | 1297.69 |
| IUPAC Name | (3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone |
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](C2CCC2)N(C)C(=O)C(C)(C)N(C)C(=O)CN(c2ccccc2)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/C65H95ClF3N11O11/c1-15-40(2)56-61(89)74(9)37-53(83)72(7)38-54(84)77(12)50(35-43-23-18-16-19-24-43)60(88)73(8)36-51(81)70-49(32-30-44-29-31-47(48(66)34-44)65(67,68)69)59(87)80(46-27-20-17-21-28-46)39-55(85)79(14)64(5,6)63(91)78(13)57(45-25-22-26-45)62(90)75(10)41(3)33-52(82)76(11)42(4)58(86)71-56/h17,20-21,27-29,31,34,40-43,45,49-50,56-57H,15-16,18-19,22-26,30,32-33,35-39H2,1-14H3,(H,70,81)(H,71,86)/t40-,41+,42-,49-,50-,56-,57-/m0/s1 |
| InChIKey | IAUILPNVPBLSQN-AZSDEIAXSA-N |
| XLogP | 5.47 |
| TPSA | 240.99 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 91 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1298.99 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of (3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The IUPAC name of (3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 171918298) is (3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.
What is the SMILES notation for (3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The canonical SMILES for (3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC[C@H](C)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)C[C@@H](C)N(C)C(=O)[C@H](C2CCC2)N(C)C(=O)C(C)(C)N(C)C(=O)CN(c2ccccc2)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 (3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
The InChIKey is IAUILPNVPBLSQN-AZSDEIAXSA-N. The full InChI is InChI=1S/C65H95ClF3N11O11/c1-15-40(2)56-61(89)74(9)37-53(83)72(7)38-54(84)77(12)50(35-43-23-18-16-19-24-43)60(88)73(8)36-51(81)70-49(32-30-44-29-31-47(48(66)34-44)65(67,68)69)59(87)80(46-27-20-17-21-28-46)39-55(85)79(14)64(5,6)63(91)78(13)57(45-25-22-26-45)62(90)75(10)41(3)33-52(82)76(11)42(4)58(86)71-56/h17,20-21,27-29,31,34,40-43,45,49-50,56-57H,15-16,18-19,22-26,30,32-33,35-39H2,1-14H3,(H,70,81)(H,71,86)/t40-,41+,42-,49-,50-,56-,57-/m0/s1.
What are the key properties of (3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
(3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1298.99 g/mol, XLogP of 5.47, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-3-cyclobutyl-18-(cyclohexylmethyl)-1,4,6,6,7,16,19,22,25,30,31,34-dodecamethyl-10-phenyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 171918298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171918298 — identifiers, structure, computed properties (public domain)
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