4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-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-hydroxybutanamide

C65H116N12O15 — CID 46868979

About 4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-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-hydroxybutanamide

4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-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-hydroxybutanamide (PubChem CID 46868979) has the molecular formula C65H116N12O15 and a molecular weight of 1305.71 g/mol. Its IUPAC name is 4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-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-hydroxybutanamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-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-hydroxybutanamide
• PubChem CID: 46868979
• Molecular Formula: C65H116N12O15
• Molecular Weight: 1305.71 g/mol
• Exact Mass: 1304.87
• IUPAC Name: 4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-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-hydroxybutanamide
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)OCCCC(=O)NO)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/c1-25-27-29-40(13)54(79)53-58(83)68-45(26-2)61(86)71(18)43(16)60(85)76(23)52(44(17)92-31-28-30-49(78)70-91)57(82)69-50(38(9)10)64(89)72(19)46(32-35(3)4)56(81)66-41(14)55(80)67-42(15)59(84)73(20)47(33-36(5)6)62(87)74(21)48(34-37(7)8)63(88)75(22)51(39(11)12)65(90)77(53)24/h25,27,35-48,50-54,79,91H,26,28-34H2,1-24H3,(H,66,81)(H,67,80)(H,68,83)(H,69,82)(H,70,78)/b27-25+/t40-,41+,42+,43-,44-,45+,46-,47+,48-,50+,51+,52+,53+,54-/m1/s1
• InChIKey: YVSKERMIVAYEMQ-DIVQMVBFSA-N
• XLogP: 2.30
• TPSA: 337.36 Ų
• H-Bond Donors: 7
• 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	2.30
H-Bond Donors ≤ 5	7
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,8R,11S,14S,17S,20R,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-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-hydroxybutanamide?

The IUPAC name of 4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-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-hydroxybutanamide (CID 46868979) is 4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-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-hydroxybutanamide.

What is the SMILES notation for 4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-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-hydroxybutanamide?

The canonical SMILES for 4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-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-hydroxybutanamide is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)OCCCC(=O)NO)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,8R,11S,14S,17S,20R,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-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-hydroxybutanamide?

The InChIKey is YVSKERMIVAYEMQ-DIVQMVBFSA-N. The full InChI is InChI=1S/C65H116N12O15/c1-25-27-29-40(13)54(79)53-58(83)68-45(26-2)61(86)71(18)43(16)60(85)76(23)52(44(17)92-31-28-30-49(78)70-91)57(82)69-50(38(9)10)64(89)72(19)46(32-35(3)4)56(81)66-41(14)55(80)67-42(15)59(84)73(20)47(33-36(5)6)62(87)74(21)48(34-37(7)8)63(88)75(22)51(39(11)12)65(90)77(53)24/h25,27,35-48,50-54,79,91H,26,28-34H2,1-24H3,(H,66,81)(H,67,80)(H,68,83)(H,69,82)(H,70,78)/b27-25+/t40-,41+,42+,43-,44-,45+,46-,47+,48-,50+,51+,52+,53+,54-/m1/s1.

What are the key properties of 4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-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-hydroxybutanamide?

4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-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-hydroxybutanamide has a molecular weight of 1305.71 g/mol, XLogP of 2.30, 19 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[(2S,5S,8R,11S,14S,17S,20R,23S,26S,29S,32R)-29-ethyl-26-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,7,11,14,16,19,22,25,31,32-decamethyl-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-hydroxybutanamide is sourced from PubChem (CID 46868979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).