(3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
C64H97ClF3N11O11 — CID 156691752
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-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](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccc(C)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIInChI=1S/C64H97ClF3N11O11/c1-20-39(7)54-61(89)74(14)34-52(81)73(13)35-53(82)78(18)50(33-44-23-21-38(6)22-24-44)60(88)77(17)42(10)55(83)69-47(28-26-43-25-27-45(46(65)32-43)64(66,67)68)57(85)70-49(30-37(4)5)59(87)79(19)63(11,12)62(90)71-48(29-36(2)3)58(86)75(15)40(8)31-51(80)76(16)41(9)56(84)72-54/h21-25,27,32,36-37,39-42,47-50,54H,20,26,28-31,33-35H2,1-19H3,(H,69,83)(H,70,85)(H,71,90)(H,72,84)/t39-,40+,41-,42+,47-,48+,49-,50-,54-/m0/s1
InChIKeyAWBXAIAHHVJJST-ZRDXNYMTSA-N
MW1288.99 g/mol
LogP4.85
Rot. Bonds11
About (3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
(3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-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 156691752) has the molecular formula C64H97ClF3N11O11 and a molecular weight of 1288.99 g/mol. Its IUPAC name is (3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-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 | (3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-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 | 156691752 |
| Molecular Formula | C64H97ClF3N11O11 |
| Molecular Weight | 1288.99 g/mol |
| Exact Mass | 1287.70 |
| IUPAC Name | (3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-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](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccc(C)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O |
| InChI | InChI=1S/C64H97ClF3N11O11/c1-20-39(7)54-61(89)74(14)34-52(81)73(13)35-53(82)78(18)50(33-44-23-21-38(6)22-24-44)60(88)77(17)42(10)55(83)69-47(28-26-43-25-27-45(46(65)32-43)64(66,67)68)57(85)70-49(30-37(4)5)59(87)79(19)63(11,12)62(90)71-48(29-36(2)3)58(86)75(15)40(8)31-51(80)76(16)41(9)56(84)72-54/h21-25,27,32,36-37,39-42,47-50,54H,20,26,28-31,33-35H2,1-19H3,(H,69,83)(H,70,85)(H,71,90)(H,72,84)/t39-,40+,41-,42+,47-,48+,49-,50-,54-/m0/s1 |
| InChIKey | AWBXAIAHHVJJST-ZRDXNYMTSA-N |
| XLogP | 4.85 |
| TPSA | 258.57 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 90 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1288.99 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of (3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-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 (3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-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 156691752) is (3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-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 (3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-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 (3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-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](CC(C)C)NC(=O)C(C)(C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccc(C)cc2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.
What is the InChIKey of (3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-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 AWBXAIAHHVJJST-ZRDXNYMTSA-N. The full InChI is InChI=1S/C64H97ClF3N11O11/c1-20-39(7)54-61(89)74(14)34-52(81)73(13)35-53(82)78(18)50(33-44-23-21-38(6)22-24-44)60(88)77(17)42(10)55(83)69-47(28-26-43-25-27-45(46(65)32-43)64(66,67)68)57(85)70-49(30-37(4)5)59(87)79(19)63(11,12)62(90)71-48(29-36(2)3)58(86)75(15)40(8)31-51(80)76(16)41(9)56(84)72-54/h21-25,27,32,36-37,39-42,47-50,54H,20,26,28-31,33-35H2,1-19H3,(H,69,83)(H,70,85)(H,71,90)(H,72,84)/t39-,40+,41-,42+,47-,48+,49-,50-,54-/m0/s1.
What are the key properties of (3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?
(3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-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 1288.99 g/mol, XLogP of 4.85, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S,12S,15R,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-12-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-1,6,6,7,15,16,19,22,25,30,31,34-dodecamethyl-18-[(4-methylphenyl)methyl]-3,9-bis(2-methylpropyl)-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 156691752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156691752 — identifiers, structure, computed properties (public domain)
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