[(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-11-[(2R)-4-hydroxybutan-2-yl]-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-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

C64H113N11O14 — CID 90142637

About [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-11-[(2R)-4-hydroxybutan-2-yl]-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-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-11-[(2R)-4-hydroxybutan-2-yl]-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-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 90142637) has the molecular formula C64H113N11O14 and a molecular weight of 1260.67 g/mol. Its IUPAC name is [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-11-[(2R)-4-hydroxybutan-2-yl]-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-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-11-[(2R)-4-hydroxybutan-2-yl]-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-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: 90142637
• Molecular Formula: C64H113N11O14
• Molecular Weight: 1260.67 g/mol
• Exact Mass: 1259.85
• IUPAC Name: [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-11-[(2R)-4-hydroxybutan-2-yl]-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-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)CCO)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/C64H113N11O14/c1-25-27-28-40(14)53(89-44(18)77)52-58(82)67-45(26-2)60(84)70(19)43(17)55(79)69-50(39(13)29-30-76)57(81)68-49(37(9)10)63(87)71(20)46(31-34(3)4)56(80)65-41(15)54(78)66-42(16)59(83)72(21)47(32-35(5)6)61(85)73(22)48(33-36(7)8)62(86)74(23)51(38(11)12)64(88)75(52)24/h25,27,34-43,45-53,76H,26,28-33H2,1-24H3,(H,65,80)(H,66,78)(H,67,82)(H,68,81)(H,69,79)/b27-25+/t39-,40-,41+,42-,43-,45+,46+,47+,48+,49+,50+,51+,52+,53-/m1/s1
• InChIKey: LSMVZCGHOAHBGC-BFBFLYBASA-N
• XLogP: 2.86
• TPSA: 313.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.67
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-11-[(2R)-4-hydroxybutan-2-yl]-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-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-11-[(2R)-4-hydroxybutan-2-yl]-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-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 90142637) is [(E,1R,2R)-1-[(2S,5S,8R,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-11-[(2R)-4-hydroxybutan-2-yl]-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-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-11-[(2R)-4-hydroxybutan-2-yl]-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-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-11-[(2R)-4-hydroxybutan-2-yl]-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-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)CCO)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-11-[(2R)-4-hydroxybutan-2-yl]-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-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 LSMVZCGHOAHBGC-BFBFLYBASA-N. The full InChI is InChI=1S/C64H113N11O14/c1-25-27-28-40(14)53(89-44(18)77)52-58(82)67-45(26-2)60(84)70(19)43(17)55(79)69-50(39(13)29-30-76)57(81)68-49(37(9)10)63(87)71(20)46(31-34(3)4)56(80)65-41(15)54(78)66-42(16)59(83)72(21)47(32-35(5)6)61(85)73(22)48(33-36(7)8)62(86)74(23)51(38(11)12)64(88)75(52)24/h25,27,34-43,45-53,76H,26,28-33H2,1-24H3,(H,65,80)(H,66,78)(H,67,82)(H,68,81)(H,69,79)/b27-25+/t39-,40-,41+,42-,43-,45+,46+,47+,48+,49+,50+,51+,52+,53-/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-11-[(2R)-4-hydroxybutan-2-yl]-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-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-11-[(2R)-4-hydroxybutan-2-yl]-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-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 1260.67 g/mol, XLogP of 2.86, 17 rotatable bonds, 6 hydrogen bond donors, and 14 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-11-[(2R)-4-hydroxybutan-2-yl]-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-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 90142637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).