4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide
C156H273N25O29S2 — CID 160992698
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNCc2ccc(C(=O)N(C)C)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CSCCCCO)N(C)C1=O.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNCc2ccc(C(=O)O)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CSCCCCO)N(C)C1=O
InChIInChI=1S/C79H139N13O14S.C77H134N12O15S/c1-26-58-74(101)90(23)63(46-107-40-32-31-39-93)77(104)86(19)60(42-48(4)5)70(97)84-64(51(10)11)78(105)87(20)59(41-47(2)3)69(96)81-54(15)68(95)82-55(16)72(99)88(21)61(43-49(6)7)75(102)89(22)62(44-50(8)9)76(103)91(24)65(52(12)13)79(106)92(25)66(71(98)83-58)67(94)53(14)33-29-27-28-30-38-80-45-56-34-36-57(37-35-56)73(100)85(17)18;1-24-56-71(97)87(21)61(44-105-38-30-29-37-90)74(100)83(17)58(40-46(4)5)68(94)82-62(49(10)11)75(101)84(18)57(39-45(2)3)67(93)79-52(15)66(92)80-53(16)70(96)85(19)59(41-47(6)7)72(98)86(20)60(42-48(8)9)73(99)88(22)63(50(12)13)76(102)89(23)64(69(95)81-56)65(91)51(14)31-27-25-26-28-36-78-43-54-32-34-55(35-33-54)77(103)104/h34-37,47-55,58-67,80,93-94H,26-33,38-46H2,1-25H3,(H,81,96)(H,82,95)(H,83,98)(H,84,97);32-35,45-53,56-65,78,90-91H,24-31,36-44H2,1-23H3,(H,79,93)(H,80,92)(H,81,95)(H,82,94)(H,103,104)/t53-,54+,55-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67-;51-,52+,53-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65-/m11/s1
InChIKeyTUVQYQYZPGNERW-GREYFBBMSA-N
MW3027.18 g/mol
LogP11.23
Rot. Bonds58
About 4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide
4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 160992698) has the molecular formula C156H273N25O29S2 and a molecular weight of 3027.18 g/mol. Its IUPAC name is 4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide.
Molecular Properties
| Compound Name | 4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide |
|---|---|
| PubChem CID | 160992698 |
| Molecular Formula | C156H273N25O29S2 |
| Molecular Weight | 3027.18 g/mol |
| Exact Mass | 3025.01 |
| IUPAC Name | 4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide |
| SMILES | CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNCc2ccc(C(=O)N(C)C)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CSCCCCO)N(C)C1=O.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNCc2ccc(C(=O)O)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CSCCCCO)N(C)C1=O |
| InChI | InChI=1S/C79H139N13O14S.C77H134N12O15S/c1-26-58-74(101)90(23)63(46-107-40-32-31-39-93)77(104)86(19)60(42-48(4)5)70(97)84-64(51(10)11)78(105)87(20)59(41-47(2)3)69(96)81-54(15)68(95)82-55(16)72(99)88(21)61(43-49(6)7)75(102)89(22)62(44-50(8)9)76(103)91(24)65(52(12)13)79(106)92(25)66(71(98)83-58)67(94)53(14)33-29-27-28-30-38-80-45-56-34-36-57(37-35-56)73(100)85(17)18;1-24-56-71(97)87(21)61(44-105-38-30-29-37-90)74(100)83(17)58(40-46(4)5)68(94)82-62(49(10)11)75(101)84(18)57(39-45(2)3)67(93)79-52(15)66(92)80-53(16)70(96)85(19)59(41-47(6)7)72(98)86(20)60(42-48(8)9)73(99)88(22)63(50(12)13)76(102)89(23)64(69(95)81-56)65(91)51(14)31-27-25-26-28-36-78-43-54-32-34-55(35-33-54)77(103)104/h34-37,47-55,58-67,80,93-94H,26-33,38-46H2,1-25H3,(H,81,96)(H,82,95)(H,83,98)(H,84,97);32-35,45-53,56-65,78,90-91H,24-31,36-44H2,1-23H3,(H,79,93)(H,80,92)(H,81,95)(H,82,94)(H,103,104)/t53-,54+,55-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67-;51-,52+,53-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65-/m11/s1 |
| InChIKey | TUVQYQYZPGNERW-GREYFBBMSA-N |
| XLogP | 11.23 |
| TPSA | 679.73 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 212 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3027.18 |
| LogP ≤ 5 | 11.23 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 32 |
Frequently Asked Questions
What is the IUPAC name of 4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide (CID 160992698) is 4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide is CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNCc2ccc(C(=O)N(C)C)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CSCCCCO)N(C)C1=O.CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)CCCCCCNCc2ccc(C(=O)O)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CSCCCCO)N(C)C1=O.
What is the InChIKey of 4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is TUVQYQYZPGNERW-GREYFBBMSA-N. The full InChI is InChI=1S/C79H139N13O14S.C77H134N12O15S/c1-26-58-74(101)90(23)63(46-107-40-32-31-39-93)77(104)86(19)60(42-48(4)5)70(97)84-64(51(10)11)78(105)87(20)59(41-47(2)3)69(96)81-54(15)68(95)82-55(16)72(99)88(21)61(43-49(6)7)75(102)89(22)62(44-50(8)9)76(103)91(24)65(52(12)13)79(106)92(25)66(71(98)83-58)67(94)53(14)33-29-27-28-30-38-80-45-56-34-36-57(37-35-56)73(100)85(17)18;1-24-56-71(97)87(21)61(44-105-38-30-29-37-90)74(100)83(17)58(40-46(4)5)68(94)82-62(49(10)11)75(101)84(18)57(39-45(2)3)67(93)79-52(15)66(92)80-53(16)70(96)85(19)59(41-47(6)7)72(98)86(20)60(42-48(8)9)73(99)88(22)63(50(12)13)76(102)89(23)64(69(95)81-56)65(91)51(14)31-27-25-26-28-36-78-43-54-32-34-55(35-33-54)77(103)104/h34-37,47-55,58-67,80,93-94H,26-33,38-46H2,1-25H3,(H,81,96)(H,82,95)(H,83,98)(H,84,97);32-35,45-53,56-65,78,90-91H,24-31,36-44H2,1-23H3,(H,79,93)(H,80,92)(H,81,95)(H,82,94)(H,103,104)/t53-,54+,55-,58+,59+,60+,61+,62+,63-,64+,65+,66+,67-;51-,52+,53-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65-/m11/s1.
What are the key properties of 4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 3027.18 g/mol, XLogP of 11.23, 58 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]benzoic acid;4-[[[(7R,8R)-8-[(2S,5S,8S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-8-(4-hydroxybutylsulfanylmethyl)-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-8-hydroxy-7-methyloctyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 160992698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160992698 — identifiers, structure, computed properties (public domain)
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