[(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14,17-diethyl-20-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,16,19,25,29,32-nonamethyl-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-11-yl]-2-methylhex-4-enyl] acetate

C69H120N8O14 — CID 161271998

About [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14,17-diethyl-20-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,16,19,25,29,32-nonamethyl-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-11-yl]-2-methylhex-4-enyl] acetate

[(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14,17-diethyl-20-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,16,19,25,29,32-nonamethyl-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-11-yl]-2-methylhex-4-enyl] acetate (PubChem CID 161271998) has the molecular formula C69H120N8O14 and a molecular weight of 1285.76 g/mol. Its IUPAC name is [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14,17-diethyl-20-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,16,19,25,29,32-nonamethyl-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-11-yl]-2-methylhex-4-enyl] acetate.

Molecular Properties

• Compound Name: [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14,17-diethyl-20-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,16,19,25,29,32-nonamethyl-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-11-yl]-2-methylhex-4-enyl] acetate
• PubChem CID: 161271998
• Molecular Formula: C69H120N8O14
• Molecular Weight: 1285.76 g/mol
• Exact Mass: 1284.89
• IUPAC Name: [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14,17-diethyl-20-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,16,19,25,29,32-nonamethyl-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-11-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](CC)C(=O)N(C)[C@@H]([C@H](C)COC)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/C69H120N8O14/c1-27-30-31-44(14)61(91-48(18)78)60-62(82)70-50(28-2)65(85)71(19)51(29-3)66(86)76(24)59(47(17)38-90-26)57(81)37-49(42(10)11)64(84)72(20)52(32-39(4)5)56(80)35-45(15)55(79)36-46(16)63(83)73(21)53(33-40(6)7)67(87)74(22)54(34-41(8)9)68(88)75(23)58(43(12)13)69(89)77(60)25/h27,30,39-47,49-54,58-61H,28-29,31-38H2,1-26H3,(H,70,82)/b30-27+/t44-,45-,46+,47-,49+,50+,51-,52+,53+,54+,58+,59+,60+,61-/m1/s1
• InChIKey: VDYDPQDTPJQZSX-FZQRPIJESA-N
• XLogP: 7.13
• TPSA: 258.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.76
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
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,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14,17-diethyl-20-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,16,19,25,29,32-nonamethyl-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-11-yl]-2-methylhex-4-enyl] acetate?

The IUPAC name of [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14,17-diethyl-20-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,16,19,25,29,32-nonamethyl-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-11-yl]-2-methylhex-4-enyl] acetate (CID 161271998) is [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14,17-diethyl-20-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,16,19,25,29,32-nonamethyl-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-11-yl]-2-methylhex-4-enyl] acetate.

What is the SMILES notation for [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14,17-diethyl-20-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,16,19,25,29,32-nonamethyl-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-11-yl]-2-methylhex-4-enyl] acetate?

The canonical SMILES for [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14,17-diethyl-20-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,16,19,25,29,32-nonamethyl-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-11-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](CC)C(=O)N(C)[C@@H]([C@H](C)COC)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 [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14,17-diethyl-20-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,16,19,25,29,32-nonamethyl-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-11-yl]-2-methylhex-4-enyl] acetate?

The InChIKey is VDYDPQDTPJQZSX-FZQRPIJESA-N. The full InChI is InChI=1S/C69H120N8O14/c1-27-30-31-44(14)61(91-48(18)78)60-62(82)70-50(28-2)65(85)71(19)51(29-3)66(86)76(24)59(47(17)38-90-26)57(81)37-49(42(10)11)64(84)72(20)52(32-39(4)5)56(80)35-45(15)55(79)36-46(16)63(83)73(21)53(33-40(6)7)67(87)74(22)54(34-41(8)9)68(88)75(23)58(43(12)13)69(89)77(60)25/h27,30,39-47,49-54,58-61H,28-29,31-38H2,1-26H3,(H,70,82)/b30-27+/t44-,45-,46+,47-,49+,50+,51-,52+,53+,54+,58+,59+,60+,61-/m1/s1.

What are the key properties of [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14,17-diethyl-20-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,16,19,25,29,32-nonamethyl-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-11-yl]-2-methylhex-4-enyl] acetate?

[(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14,17-diethyl-20-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,16,19,25,29,32-nonamethyl-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-11-yl]-2-methylhex-4-enyl] acetate has a molecular weight of 1285.76 g/mol, XLogP of 7.13, 18 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-1-[(2S,5S,8S,11S,14S,17R,20S,23S,26S,29R,32S)-14,17-diethyl-20-[(2S)-1-methoxypropan-2-yl]-1,4,7,10,16,19,25,29,32-nonamethyl-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-11-yl]-2-methylhex-4-enyl] acetate is sourced from PubChem (CID 161271998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).