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

C69H121N11O16 — CID 46869719

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

tert-butyl [(E)-4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]but-2-enyl] carbonate (PubChem CID 46869719) has the molecular formula C69H121N11O16 and a molecular weight of 1360.79 g/mol. Its IUPAC name is tert-butyl [(E)-4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]but-2-enyl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [(E)-4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]but-2-enyl] carbonate
• PubChem CID: 46869719
• Molecular Formula: C69H121N11O16
• Molecular Weight: 1360.79 g/mol
• Exact Mass: 1359.90
• IUPAC Name: tert-butyl [(E)-4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]but-2-enyl] carbonate
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)OC/C=C/COC(=O)OC(C)(C)C)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/C69H121N11O16/c1-27-29-32-44(13)57(82)56-61(86)72-48(28-2)63(88)74(20)38-52(81)78(24)55(47(16)94-33-30-31-34-95-68(93)96-69(17,18)19)60(85)73-53(42(9)10)66(91)75(21)49(35-39(3)4)59(84)70-45(14)58(83)71-46(15)62(87)76(22)50(36-40(5)6)64(89)77(23)51(37-41(7)8)65(90)79(25)54(43(11)12)67(92)80(56)26/h27,29-31,39-51,53-57,82H,28,32-38H2,1-26H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b29-27+,31-30+/t44-,45+,46+,47-,48+,49-,50+,51-,53+,54+,55+,56+,57-/m1/s1
• InChIKey: KSTOIASJLFCNSP-QJMYTGDVSA-N
• XLogP: 4.14
• TPSA: 323.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1360.79
LogP ≤ 5	4.14
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 tert-butyl [(E)-4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]but-2-enyl] carbonate?

The IUPAC name of tert-butyl [(E)-4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]but-2-enyl] carbonate (CID 46869719) is tert-butyl [(E)-4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]but-2-enyl] carbonate.

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

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

The InChIKey is KSTOIASJLFCNSP-QJMYTGDVSA-N. The full InChI is InChI=1S/C69H121N11O16/c1-27-29-32-44(13)57(82)56-61(86)72-48(28-2)63(88)74(20)38-52(81)78(24)55(47(16)94-33-30-31-34-95-68(93)96-69(17,18)19)60(85)73-53(42(9)10)66(91)75(21)49(35-39(3)4)59(84)70-45(14)58(83)71-46(15)62(87)76(22)50(36-40(5)6)64(89)77(23)51(37-41(7)8)65(90)79(25)54(43(11)12)67(92)80(56)26/h27,29-31,39-51,53-57,82H,28,32-38H2,1-26H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b29-27+,31-30+/t44-,45+,46+,47-,48+,49-,50+,51-,53+,54+,55+,56+,57-/m1/s1.

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

tert-butyl [(E)-4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]but-2-enyl] carbonate has a molecular weight of 1360.79 g/mol, XLogP of 4.14, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [(E)-4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31-nonamethyl-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]ethoxy]but-2-enyl] carbonate is sourced from PubChem (CID 46869719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).