(3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
C66H111ClF3N11O11 — CID 176838861
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-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)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CC(F)C(F)CC2F)NC(=O)CN(C)C(=O)[C@H](CC2CCC(Cl)CC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIInChI=1S/C66H111ClF3N11O11/c1-16-40(6)59-66(92)77(11)36-57(84)75(9)37-58(85)79(13)53(32-44-22-25-46(67)26-23-44)64(90)76(10)35-55(82)72-50(27-24-45-33-48(69)49(70)34-47(45)68)61(87)73-51(28-38(2)3)63(89)81(15)54(31-43-20-18-17-19-21-43)65(91)80(14)52(29-39(4)5)62(88)71-41(7)30-56(83)78(12)42(8)60(86)74-59/h38-54,59H,16-37H2,1-15H3,(H,71,88)(H,72,82)(H,73,87)(H,74,86)/t40-,41+,42-,44?,45?,46?,47?,48?,49?,50-,51-,52-,53-,54-,59-/m0/s1
InChIKeyLKADQSMJCDDNMV-VJCSIHHTSA-N
MW1327.13 g/mol
LogP5.55
Rot. Bonds13
About (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-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,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-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 176838861) has the molecular formula C66H111ClF3N11O11 and a molecular weight of 1327.13 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-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,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-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 | 176838861 |
| Molecular Formula | C66H111ClF3N11O11 |
| Molecular Weight | 1327.13 g/mol |
| Exact Mass | 1325.81 |
| IUPAC Name | (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-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)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CC(F)C(F)CC2F)NC(=O)CN(C)C(=O)[C@H](CC2CCC(Cl)CC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O |
| InChI | InChI=1S/C66H111ClF3N11O11/c1-16-40(6)59-66(92)77(11)36-57(84)75(9)37-58(85)79(13)53(32-44-22-25-46(67)26-23-44)64(90)76(10)35-55(82)72-50(27-24-45-33-48(69)49(70)34-47(45)68)61(87)73-51(28-38(2)3)63(89)81(15)54(31-43-20-18-17-19-21-43)65(91)80(14)52(29-39(4)5)62(88)71-41(7)30-56(83)78(12)42(8)60(86)74-59/h38-54,59H,16-37H2,1-15H3,(H,71,88)(H,72,82)(H,73,87)(H,74,86)/t40-,41+,42-,44?,45?,46?,47?,48?,49?,50-,51-,52-,53-,54-,59-/m0/s1 |
| InChIKey | LKADQSMJCDDNMV-VJCSIHHTSA-N |
| XLogP | 5.55 |
| TPSA | 258.57 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 92 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1327.13 |
| LogP ≤ 5 | 5.55 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-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,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-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 176838861) is (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-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,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-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,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-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)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC2CC(F)C(F)CC2F)NC(=O)CN(C)C(=O)[C@H](CC2CCC(Cl)CC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O.
What is the InChIKey of (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-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 LKADQSMJCDDNMV-VJCSIHHTSA-N. The full InChI is InChI=1S/C66H111ClF3N11O11/c1-16-40(6)59-66(92)77(11)36-57(84)75(9)37-58(85)79(13)53(32-44-22-25-46(67)26-23-44)64(90)76(10)35-55(82)72-50(27-24-45-33-48(69)49(70)34-47(45)68)61(87)73-51(28-38(2)3)63(89)81(15)54(31-43-20-18-17-19-21-43)65(91)80(14)52(29-39(4)5)62(88)71-41(7)30-56(83)78(12)42(8)60(86)74-59/h38-54,59H,16-37H2,1-15H3,(H,71,88)(H,72,82)(H,73,87)(H,74,86)/t40-,41+,42-,44?,45?,46?,47?,48?,49?,50-,51-,52-,53-,54-,59-/m0/s1.
What are the key properties of (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-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,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-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 1327.13 g/mol, XLogP of 5.55, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,18S,27S,30S,34R)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-4,7,16,19,22,25,30,31,34-nonamethyl-3,9-bis(2-methylpropyl)-12-[2-(2,4,5-trifluorocyclohexyl)ethyl]-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 176838861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 176838861 — identifiers, structure, computed properties (public domain)
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