4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,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]butanoic acid

C64H113N11O15 — CID 59434671

About 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,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]butanoic acid

4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,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]butanoic acid (PubChem CID 59434671) has the molecular formula C64H113N11O15 and a molecular weight of 1276.67 g/mol. Its IUPAC name is 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,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]butanoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,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]butanoic acid
• PubChem CID: 59434671
• Molecular Formula: C64H113N11O15
• Molecular Weight: 1276.67 g/mol
• Exact Mass: 1275.84
• IUPAC Name: 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,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]butanoic acid
• 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)OCCCC(=O)O)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/C64H113N11O15/c1-24-26-28-40(13)54(79)53-58(83)67-44(25-2)60(85)69(17)34-48(76)73(21)52(43(16)90-30-27-29-49(77)78)57(82)68-50(38(9)10)63(88)70(18)45(31-35(3)4)56(81)65-41(14)55(80)66-42(15)59(84)71(19)46(32-36(5)6)61(86)72(20)47(33-37(7)8)62(87)74(22)51(39(11)12)64(89)75(53)23/h24,26,35-47,50-54,79H,25,27-34H2,1-23H3,(H,65,81)(H,66,80)(H,67,83)(H,68,82)(H,77,78)/b26-24+/t40-,41+,42-,43-,44+,45+,46+,47+,50+,51+,52+,53+,54-/m1/s1
• InChIKey: SFDMRONZQOLAFC-BCUDMRJLSA-N
• XLogP: 2.49
• TPSA: 325.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.67
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,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]butanoic acid?

The IUPAC name of 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,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]butanoic acid (CID 59434671) is 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,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]butanoic acid.

What is the SMILES notation for 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,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]butanoic acid?

The canonical SMILES for 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,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]butanoic acid 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)OCCCC(=O)O)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 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,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]butanoic acid?

The InChIKey is SFDMRONZQOLAFC-BCUDMRJLSA-N. The full InChI is InChI=1S/C64H113N11O15/c1-24-26-28-40(13)54(79)53-58(83)67-44(25-2)60(85)69(17)34-48(76)73(21)52(43(16)90-30-27-29-49(77)78)57(82)68-50(38(9)10)63(88)70(18)45(31-35(3)4)56(81)65-41(14)55(80)66-42(15)59(84)71(19)46(32-36(5)6)61(86)72(20)47(33-37(7)8)62(87)74(22)51(39(11)12)64(89)75(53)23/h24,26,35-47,50-54,79H,25,27-34H2,1-23H3,(H,65,81)(H,66,80)(H,67,83)(H,68,82)(H,77,78)/b26-24+/t40-,41+,42-,43-,44+,45+,46+,47+,50+,51+,52+,53+,54-/m1/s1.

What are the key properties of 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,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]butanoic acid?

4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,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]butanoic acid has a molecular weight of 1276.67 g/mol, XLogP of 2.49, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[(2S,5S,8S,11S,14R,17S,20S,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]butanoic acid is sourced from PubChem (CID 59434671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).