2-[[(2R)-2-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-20-yl]propyl]-methylamino]-N,N-dimethylacetamide

C₇₀H₁₂₄N₁₀O₁₃ — CID 147271085

About 2-[[(2R)-2-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-20-yl]propyl]-methylamino]-N,N-dimethylacetamide

2-[[(2R)-2-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-20-yl]propyl]-methylamino]-N,N-dimethylacetamide (PubChem CID 147271085) has the molecular formula C₇₀H₁₂₄N₁₀O₁₃ and a molecular weight of 1313.82 g/mol. Its IUPAC name is 2-[[(2R)-2-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-20-yl]propyl]-methylamino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[(2R)-2-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-20-yl]propyl]-methylamino]-N,N-dimethylacetamide
• PubChem CID: 147271085
• Molecular Formula: C₇₀H₁₂₄N₁₀O₁₃
• Molecular Weight: 1313.82 g/mol
• Exact Mass: 1312.93
• IUPAC Name: 2-[[(2R)-2-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-20-yl]propyl]-methylamino]-N,N-dimethylacetamide
• 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)CN(C)CC(=O)N(C)C)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)C[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/C70H124N10O13/c1-28-30-31-45(13)62(85)61-63(86)71-51(29-2)67(90)74(21)49(17)65(88)79(26)60(48(16)38-73(20)39-58(84)72(18)19)57(83)37-50(43(9)10)66(89)75(22)52(32-40(3)4)56(82)35-46(14)55(81)36-47(15)64(87)76(23)53(33-41(5)6)68(91)77(24)54(34-42(7)8)69(92)78(25)59(44(11)12)70(93)80(61)27/h28,30,40-54,59-62,85H,29,31-39H2,1-27H3,(H,71,86)/b30-28+/t45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,59+,60+,61+,62-/m1/s1
• InChIKey: CQKUMBOPOIRPQZ-PBPMQFPBSA-N
• XLogP: 5.54
• TPSA: 266.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.82
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
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 2-[[(2R)-2-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-20-yl]propyl]-methylamino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[(2R)-2-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-20-yl]propyl]-methylamino]-N,N-dimethylacetamide (CID 147271085) is 2-[[(2R)-2-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-20-yl]propyl]-methylamino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[(2R)-2-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-20-yl]propyl]-methylamino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[(2R)-2-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-20-yl]propyl]-methylamino]-N,N-dimethylacetamide 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)CN(C)CC(=O)N(C)C)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)C[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 2-[[(2R)-2-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-20-yl]propyl]-methylamino]-N,N-dimethylacetamide?

The InChIKey is CQKUMBOPOIRPQZ-PBPMQFPBSA-N. The full InChI is InChI=1S/C70H124N10O13/c1-28-30-31-45(13)62(85)61-63(86)71-51(29-2)67(90)74(21)49(17)65(88)79(26)60(48(16)38-73(20)39-58(84)72(18)19)57(83)37-50(43(9)10)66(89)75(22)52(32-40(3)4)56(82)35-46(14)55(81)36-47(15)64(87)76(23)53(33-41(5)6)68(91)77(24)54(34-42(7)8)69(92)78(25)59(44(11)12)70(93)80(61)27/h28,30,40-54,59-62,85H,29,31-39H2,1-27H3,(H,71,86)/b30-28+/t45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,59+,60+,61+,62-/m1/s1.

What are the key properties of 2-[[(2R)-2-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-20-yl]propyl]-methylamino]-N,N-dimethylacetamide?

2-[[(2R)-2-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-20-yl]propyl]-methylamino]-N,N-dimethylacetamide has a molecular weight of 1313.82 g/mol, XLogP of 5.54, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14-ethyl-11-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,16,17,19,25,29,32-decamethyl-2,5,26-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,23-di(propan-2-yl)-1,4,7,10,13,16,19,25-octazacyclotritriacont-20-yl]propyl]-methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 147271085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147271085 — identifiers, structure, computed properties (public domain)

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