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]-N-hydroxy-N-methylbutanamide

C65H116N12O15 — CID 59434724

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]-N-hydroxy-N-methylbutanamide

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]-N-hydroxy-N-methylbutanamide (PubChem CID 59434724) has the molecular formula C65H116N12O15 and a molecular weight of 1305.71 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]-N-hydroxy-N-methylbutanamide.

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]-N-hydroxy-N-methylbutanamide
• PubChem CID: 59434724
• Molecular Formula: C65H116N12O15
• Molecular Weight: 1305.71 g/mol
• Exact Mass: 1304.87
• 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]-N-hydroxy-N-methylbutanamide
• 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)N(C)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/C65H116N12O15/c1-25-27-29-41(13)55(80)54-59(84)68-45(26-2)61(86)70(17)35-50(79)74(21)53(44(16)92-31-28-30-49(78)77(24)91)58(83)69-51(39(9)10)64(89)71(18)46(32-36(3)4)57(82)66-42(14)56(81)67-43(15)60(85)72(19)47(33-37(5)6)62(87)73(20)48(34-38(7)8)63(88)75(22)52(40(11)12)65(90)76(54)23/h25,27,36-48,51-55,80,91H,26,28-35H2,1-24H3,(H,66,82)(H,67,81)(H,68,84)(H,69,83)/b27-25+/t41-,42+,43-,44-,45+,46+,47+,48+,51+,52+,53+,54+,55-/m1/s1
• InChIKey: AMJFCBHAMNKMLG-ZTKYURPYSA-N
• XLogP: 2.26
• TPSA: 328.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.71
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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]-N-hydroxy-N-methylbutanamide?

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]-N-hydroxy-N-methylbutanamide (CID 59434724) 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]-N-hydroxy-N-methylbutanamide.

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]-N-hydroxy-N-methylbutanamide?

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]-N-hydroxy-N-methylbutanamide 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)N(C)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]-N-hydroxy-N-methylbutanamide?

The InChIKey is AMJFCBHAMNKMLG-ZTKYURPYSA-N. The full InChI is InChI=1S/C65H116N12O15/c1-25-27-29-41(13)55(80)54-59(84)68-45(26-2)61(86)70(17)35-50(79)74(21)53(44(16)92-31-28-30-49(78)77(24)91)58(83)69-51(39(9)10)64(89)71(18)46(32-36(3)4)57(82)66-42(14)56(81)67-43(15)60(85)72(19)47(33-37(5)6)62(87)73(20)48(34-38(7)8)63(88)75(22)52(40(11)12)65(90)76(54)23/h25,27,36-48,51-55,80,91H,26,28-35H2,1-24H3,(H,66,82)(H,67,81)(H,68,84)(H,69,83)/b27-25+/t41-,42+,43-,44-,45+,46+,47+,48+,51+,52+,53+,54+,55-/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]-N-hydroxy-N-methylbutanamide?

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]-N-hydroxy-N-methylbutanamide has a molecular weight of 1305.71 g/mol, XLogP of 2.26, 19 rotatable bonds, 6 hydrogen bond donors, and 15 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]-N-hydroxy-N-methylbutanamide is sourced from PubChem (CID 59434724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).