ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate

C64H78N2O10 — CID 25026601

About ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate

ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate (PubChem CID 25026601) has the molecular formula C64H78N2O10 and a molecular weight of 1035.33 g/mol. Its IUPAC name is ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate
• PubChem CID: 25026601
• Molecular Formula: C64H78N2O10
• Molecular Weight: 1035.33 g/mol
• Exact Mass: 1034.57
• IUPAC Name: ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate
• SMILES: CCOC(=O)C(Cc1ccccc1)NC(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)NC(Cc3ccccc3)C(=O)OCC)CC2(C)C)=C(C)C1=O
• InChI: InChI=1S/C64H78N2O10/c1-13-73-59(69)53(39-49-31-17-15-18-32-49)65-61(71)75-55-41-63(9,10)51(47(7)57(55)67)37-35-45(5)29-23-27-43(3)25-21-22-26-44(4)28-24-30-46(6)36-38-52-48(8)58(68)56(42-64(52,11)12)76-62(72)66-54(60(70)74-14-2)40-50-33-19-16-20-34-50/h15-38,53-56H,13-14,39-42H2,1-12H3,(H,65,71)(H,66,72)/b22-21+,27-23+,28-24+,37-35+,38-36+,43-25+,44-26+,45-29+,46-30+
• InChIKey: DQBPCVPBLHIVGF-QTXYXECTSA-N
• XLogP: 12.72
• TPSA: 163.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.33
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate?

The IUPAC name of ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate (CID 25026601) is ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate.

What is the SMILES notation for ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate?

The canonical SMILES for ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)OC1CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)NC(Cc3ccccc3)C(=O)OCC)CC2(C)C)=C(C)C1=O.

What is the InChIKey of ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate?

The InChIKey is DQBPCVPBLHIVGF-QTXYXECTSA-N. The full InChI is InChI=1S/C64H78N2O10/c1-13-73-59(69)53(39-49-31-17-15-18-32-49)65-61(71)75-55-41-63(9,10)51(47(7)57(55)67)37-35-45(5)29-23-27-43(3)25-21-22-26-44(4)28-24-30-46(6)36-38-52-48(8)58(68)56(42-64(52,11)12)76-62(72)66-54(60(70)74-14-2)40-50-33-19-16-20-34-50/h15-38,53-56H,13-14,39-42H2,1-12H3,(H,65,71)(H,66,72)/b22-21+,27-23+,28-24+,37-35+,38-36+,43-25+,44-26+,45-29+,46-30+.

What are the key properties of ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate?

ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 1035.33 g/mol, XLogP of 12.72, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)carbamoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 25026601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).