(3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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
C72H118ClF5N12O12 — CID 176839850
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@H](CCCCC(F)F)NC(=O)[C@H](CCC2CCC(C(F)(F)F)CC2)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/C72H118ClF5N12O12/c1-13-45(4)63-71(102)85(8)42-61(93)83(6)43-62(94)87(10)56(39-49-27-32-51(73)33-28-49)69(100)84(7)41-59(91)79-52(34-29-47-25-30-50(31-26-47)72(76,77)78)65(96)80-53(23-17-18-24-58(74)75)67(98)89(12)57(38-48-21-15-14-16-22-48)70(101)88(11)55(37-44(2)3)66(97)81-54(68(99)90-35-19-20-36-90)40-60(92)86(9)46(5)64(95)82-63/h44-58,63H,13-43H2,1-12H3,(H,79,91)(H,80,96)(H,81,97)(H,82,95)/t45-,46-,47?,49?,50?,51?,52-,53-,54-,55-,56-,57-,63-/m0/s1
InChIKeyKHMDXMDNCOQGHG-KKCPHMFMSA-N
MW1474.25 g/mol
LogP6.88
Rot. Bonds17
About (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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 176839850) has the molecular formula C72H118ClF5N12O12 and a molecular weight of 1474.25 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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 | 176839850 |
| Molecular Formula | C72H118ClF5N12O12 |
| Molecular Weight | 1474.25 g/mol |
| Exact Mass | 1472.86 |
| IUPAC Name | (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@H](CCCCC(F)F)NC(=O)[C@H](CCC2CCC(C(F)(F)F)CC2)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/C72H118ClF5N12O12/c1-13-45(4)63-71(102)85(8)42-61(93)83(6)43-62(94)87(10)56(39-49-27-32-51(73)33-28-49)69(100)84(7)41-59(91)79-52(34-29-47-25-30-50(31-26-47)72(76,77)78)65(96)80-53(23-17-18-24-58(74)75)67(98)89(12)57(38-48-21-15-14-16-22-48)70(101)88(11)55(37-44(2)3)66(97)81-54(68(99)90-35-19-20-36-90)40-60(92)86(9)46(5)64(95)82-63/h44-58,63H,13-43H2,1-12H3,(H,79,91)(H,80,96)(H,81,97)(H,82,95)/t45-,46-,47?,49?,50?,51?,52-,53-,54-,55-,56-,57-,63-/m0/s1 |
| InChIKey | KHMDXMDNCOQGHG-KKCPHMFMSA-N |
| XLogP | 6.88 |
| TPSA | 278.88 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 102 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1474.25 |
| LogP ≤ 5 | 6.88 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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 176839850) is (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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(=O)N2CCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)[C@H](CCCCC(F)F)NC(=O)[C@H](CCC2CCC(C(F)(F)F)CC2)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,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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 KHMDXMDNCOQGHG-KKCPHMFMSA-N. The full InChI is InChI=1S/C72H118ClF5N12O12/c1-13-45(4)63-71(102)85(8)42-61(93)83(6)43-62(94)87(10)56(39-49-27-32-51(73)33-28-49)69(100)84(7)41-59(91)79-52(34-29-47-25-30-50(31-26-47)72(76,77)78)65(96)80-53(23-17-18-24-58(74)75)67(98)89(12)57(38-48-21-15-14-16-22-48)70(101)88(11)55(37-44(2)3)66(97)81-54(68(99)90-35-19-20-36-90)40-60(92)86(9)46(5)64(95)82-63/h44-58,63H,13-43H2,1-12H3,(H,79,91)(H,80,96)(H,81,97)(H,82,95)/t45-,46-,47?,49?,50?,51?,52-,53-,54-,55-,56-,57-,63-/m0/s1.
What are the key properties of (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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 1474.25 g/mol, XLogP of 6.88, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,18S,27S,30S,34S)-27-[(2S)-butan-2-yl]-18-[(4-chlorocyclohexyl)methyl]-6-(cyclohexylmethyl)-9-(5,5-difluoropentyl)-4,7,16,19,22,25,30,31-octamethyl-3-(2-methylpropyl)-34-(pyrrolidine-1-carbonyl)-12-[2-[4-(trifluoromethyl)cyclohexyl]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 176839850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 176839850 — identifiers, structure, computed properties (public domain)
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