[(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,16,20,23,25,28,31-nonamethyl-17,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-[(2S)-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]propan-2-yl]-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate

C71H122F3N13O15 — CID 90142721

About [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,16,20,23,25,28,31-nonamethyl-17,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-[(2S)-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]propan-2-yl]-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate

[(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,16,20,23,25,28,31-nonamethyl-17,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-[(2S)-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]propan-2-yl]-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate (PubChem CID 90142721) has the molecular formula C71H122F3N13O15 and a molecular weight of 1454.83 g/mol. Its IUPAC name is [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,16,20,23,25,28,31-nonamethyl-17,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-[(2S)-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]propan-2-yl]-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate.

Molecular Properties

• Compound Name: [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,16,20,23,25,28,31-nonamethyl-17,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-[(2S)-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]propan-2-yl]-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate
• PubChem CID: 90142721
• Molecular Formula: C71H122F3N13O15
• Molecular Weight: 1454.83 g/mol
• Exact Mass: 1453.91
• IUPAC Name: [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,16,20,23,25,28,31-nonamethyl-17,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-[(2S)-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]propan-2-yl]-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate
• SMILES: C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N[C@@H]([C@H](C)COCC(=O)N2CCN(CC(F)(F)F)CC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[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/C71H122F3N13O15/c1-25-27-28-44(13)59(102-49(18)88)58-64(94)77-50(26-2)66(96)80(19)48(17)61(91)79-56(45(14)36-101-37-54(89)87-31-29-86(30-32-87)38-71(72,73)74)63(93)78-55(42(9)10)69(99)81(20)51(33-39(3)4)62(92)75-46(15)60(90)76-47(16)65(95)82(21)52(34-40(5)6)67(97)83(22)53(35-41(7)8)68(98)84(23)57(43(11)12)70(100)85(58)24/h25,27,39-48,50-53,55-59H,26,28-38H2,1-24H3,(H,75,92)(H,76,90)(H,77,94)(H,78,93)(H,79,91)/b27-25+/t44-,45-,46+,47-,48-,50+,51+,52+,53+,55+,56+,57+,58+,59-/m1/s1
• InChIKey: DMHBPOLIXLILIG-HBBLYIORSA-N
• XLogP: 3.20
• TPSA: 326.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1454.83
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,16,20,23,25,28,31-nonamethyl-17,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-[(2S)-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]propan-2-yl]-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate?

The IUPAC name of [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,16,20,23,25,28,31-nonamethyl-17,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-[(2S)-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]propan-2-yl]-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate (CID 90142721) is [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,16,20,23,25,28,31-nonamethyl-17,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-[(2S)-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]propan-2-yl]-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate.

What is the SMILES notation for [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,16,20,23,25,28,31-nonamethyl-17,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-[(2S)-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]propan-2-yl]-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate?

The canonical SMILES for [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,16,20,23,25,28,31-nonamethyl-17,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-[(2S)-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]propan-2-yl]-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate is C/C=C/C[C@@H](C)[C@@H](OC(C)=O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N[C@@H]([C@H](C)COCC(=O)N2CCN(CC(F)(F)F)CC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[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 [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,16,20,23,25,28,31-nonamethyl-17,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-[(2S)-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]propan-2-yl]-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate?

The InChIKey is DMHBPOLIXLILIG-HBBLYIORSA-N. The full InChI is InChI=1S/C71H122F3N13O15/c1-25-27-28-44(13)59(102-49(18)88)58-64(94)77-50(26-2)66(96)80(19)48(17)61(91)79-56(45(14)36-101-37-54(89)87-31-29-86(30-32-87)38-71(72,73)74)63(93)78-55(42(9)10)69(99)81(20)51(33-39(3)4)62(92)75-46(15)60(90)76-47(16)65(95)82(21)52(34-40(5)6)67(97)83(22)53(35-41(7)8)68(98)84(23)57(43(11)12)70(100)85(58)24/h25,27,39-48,50-53,55-59H,26,28-38H2,1-24H3,(H,75,92)(H,76,90)(H,77,94)(H,78,93)(H,79,91)/b27-25+/t44-,45-,46+,47-,48-,50+,51+,52+,53+,55+,56+,57+,58+,59-/m1/s1.

What are the key properties of [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,16,20,23,25,28,31-nonamethyl-17,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-[(2S)-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]propan-2-yl]-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate?

[(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,16,20,23,25,28,31-nonamethyl-17,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-[(2S)-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]propan-2-yl]-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate has a molecular weight of 1454.83 g/mol, XLogP of 3.20, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,8,16,20,23,25,28,31-nonamethyl-17,26,29-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11-[(2S)-1-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]propan-2-yl]-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhex-4-enyl] acetate is sourced from PubChem (CID 90142721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).