methyl 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoate

C74H122N8O14 — CID 160693665

About methyl 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoate

methyl 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoate (PubChem CID 160693665) has the molecular formula C74H122N8O14 and a molecular weight of 1347.83 g/mol. Its IUPAC name is methyl 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoate
• PubChem CID: 160693665
• Molecular Formula: C74H122N8O14
• Molecular Weight: 1347.83 g/mol
• Exact Mass: 1346.91
• IUPAC Name: methyl 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoate
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)C[C@@H](CC)C(=O)N(C)C(Cc2ccc(C(=O)OC)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C74H122N8O14/c1-26-28-29-48(15)65(86)64-62(85)40-52(27-2)68(89)79(21)59(39-51-30-32-53(33-31-51)74(95)96-25)71(92)77(19)56(35-43(5)6)61(84)41-54(46(11)12)69(90)76(18)55(34-42(3)4)60(83)38-49(16)66(87)75-50(17)67(88)78(20)57(36-44(7)8)70(91)80(22)58(37-45(9)10)72(93)81(23)63(47(13)14)73(94)82(64)24/h26,28,30-33,42-50,52,54-59,63-65,86H,27,29,34-41H2,1-25H3,(H,75,87)/b28-26+/t48-,49-,50-,52-,54+,55+,56+,57+,58+,59?,63+,64-,65-/m1/s1
• InChIKey: HLUJYRUXGRODDM-OPKNFBNGSA-N
• XLogP: 7.94
• TPSA: 269.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.83
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoate (CID 160693665) is methyl 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoate is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)C[C@@H](CC)C(=O)N(C)C(Cc2ccc(C(=O)OC)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of methyl 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoate?

The InChIKey is HLUJYRUXGRODDM-OPKNFBNGSA-N. The full InChI is InChI=1S/C74H122N8O14/c1-26-28-29-48(15)65(86)64-62(85)40-52(27-2)68(89)79(21)59(39-51-30-32-53(33-31-51)74(95)96-25)71(92)77(19)56(35-43(5)6)61(84)41-54(46(11)12)69(90)76(18)55(34-42(3)4)60(83)38-49(16)66(87)75-50(17)67(88)78(20)57(36-44(7)8)70(91)80(22)58(37-45(9)10)72(93)81(23)63(47(13)14)73(94)82(64)24/h26,28,30-33,42-50,52,54-59,63-65,86H,27,29,34-41H2,1-25H3,(H,75,87)/b28-26+/t48-,49-,50-,52-,54+,55+,56+,57+,58+,59?,63+,64-,65-/m1/s1.

What are the key properties of methyl 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoate?

methyl 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoate has a molecular weight of 1347.83 g/mol, XLogP of 7.94, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-20-yl]methyl]benzoate is sourced from PubChem (CID 160693665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).