[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-[3-(2,2-dimethylcyclopropyl)-2-(pyridine-3-carbonylamino)propanoyl]oxy-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] 3-methyl-2-(pyridine-3-carbonylamino)butanoate

C65H80N4O8 — CID 164560770

About [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-[3-(2,2-dimethylcyclopropyl)-2-(pyridine-3-carbonylamino)propanoyl]oxy-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] 3-methyl-2-(pyridine-3-carbonylamino)butanoate

[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-[3-(2,2-dimethylcyclopropyl)-2-(pyridine-3-carbonylamino)propanoyl]oxy-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] 3-methyl-2-(pyridine-3-carbonylamino)butanoate (PubChem CID 164560770) has the molecular formula C65H80N4O8 and a molecular weight of 1045.37 g/mol. Its IUPAC name is [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-[3-(2,2-dimethylcyclopropyl)-2-(pyridine-3-carbonylamino)propanoyl]oxy-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] 3-methyl-2-(pyridine-3-carbonylamino)butanoate.

Molecular Properties

• Compound Name: [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-[3-(2,2-dimethylcyclopropyl)-2-(pyridine-3-carbonylamino)propanoyl]oxy-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] 3-methyl-2-(pyridine-3-carbonylamino)butanoate
• PubChem CID: 164560770
• Molecular Formula: C65H80N4O8
• Molecular Weight: 1045.37 g/mol
• Exact Mass: 1044.60
• IUPAC Name: [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-[3-(2,2-dimethylcyclopropyl)-2-(pyridine-3-carbonylamino)propanoyl]oxy-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] 3-methyl-2-(pyridine-3-carbonylamino)butanoate
• SMILES: CC1=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@@H](OC(=O)C(NC(=O)c3cccnc3)C(C)C)CC2(C)C)C(C)(C)C[C@H](OC(=O)C(CC2CC2(C)C)NC(=O)c2cccnc2)C1=O
• InChI: InChI=1S/C65H80N4O8/c1-41(2)56(69-60(73)49-28-20-34-67-40-49)62(75)77-55-38-65(13,14)52(47(8)58(55)71)32-30-45(6)26-18-24-43(4)22-16-15-21-42(3)23-17-25-44(5)29-31-51-46(7)57(70)54(37-64(51,11)12)76-61(74)53(35-50-36-63(50,9)10)68-59(72)48-27-19-33-66-39-48/h15-34,39-41,50,53-56H,35-38H2,1-14H3,(H,68,72)(H,69,73)/b16-15+,23-17+,24-18+,31-29+,32-30+,42-21+,43-22+,44-25+,45-26+/t50?,53?,54-,55-,56?/m0/s1
• InChIKey: IJZDFXIJVVFZKG-ZOVDOOOOSA-N
• XLogP: 12.49
• TPSA: 170.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1045.37
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-[3-(2,2-dimethylcyclopropyl)-2-(pyridine-3-carbonylamino)propanoyl]oxy-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] 3-methyl-2-(pyridine-3-carbonylamino)butanoate?

The IUPAC name of [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-[3-(2,2-dimethylcyclopropyl)-2-(pyridine-3-carbonylamino)propanoyl]oxy-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] 3-methyl-2-(pyridine-3-carbonylamino)butanoate (CID 164560770) is [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-[3-(2,2-dimethylcyclopropyl)-2-(pyridine-3-carbonylamino)propanoyl]oxy-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] 3-methyl-2-(pyridine-3-carbonylamino)butanoate.

What is the SMILES notation for [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-[3-(2,2-dimethylcyclopropyl)-2-(pyridine-3-carbonylamino)propanoyl]oxy-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] 3-methyl-2-(pyridine-3-carbonylamino)butanoate?

The canonical SMILES for [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-[3-(2,2-dimethylcyclopropyl)-2-(pyridine-3-carbonylamino)propanoyl]oxy-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] 3-methyl-2-(pyridine-3-carbonylamino)butanoate is CC1=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@@H](OC(=O)C(NC(=O)c3cccnc3)C(C)C)CC2(C)C)C(C)(C)C[C@H](OC(=O)C(CC2CC2(C)C)NC(=O)c2cccnc2)C1=O.

What is the InChIKey of [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-[3-(2,2-dimethylcyclopropyl)-2-(pyridine-3-carbonylamino)propanoyl]oxy-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] 3-methyl-2-(pyridine-3-carbonylamino)butanoate?

The InChIKey is IJZDFXIJVVFZKG-ZOVDOOOOSA-N. The full InChI is InChI=1S/C65H80N4O8/c1-41(2)56(69-60(73)49-28-20-34-67-40-49)62(75)77-55-38-65(13,14)52(47(8)58(55)71)32-30-45(6)26-18-24-43(4)22-16-15-21-42(3)23-17-25-44(5)29-31-51-46(7)57(70)54(37-64(51,11)12)76-61(74)53(35-50-36-63(50,9)10)68-59(72)48-27-19-33-66-39-48/h15-34,39-41,50,53-56H,35-38H2,1-14H3,(H,68,72)(H,69,73)/b16-15+,23-17+,24-18+,31-29+,32-30+,42-21+,43-22+,44-25+,45-26+/t50?,53?,54-,55-,56?/m0/s1.

What are the key properties of [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-[3-(2,2-dimethylcyclopropyl)-2-(pyridine-3-carbonylamino)propanoyl]oxy-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] 3-methyl-2-(pyridine-3-carbonylamino)butanoate?

[(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-[3-(2,2-dimethylcyclopropyl)-2-(pyridine-3-carbonylamino)propanoyl]oxy-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] 3-methyl-2-(pyridine-3-carbonylamino)butanoate has a molecular weight of 1045.37 g/mol, XLogP of 12.49, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-[3-(2,2-dimethylcyclopropyl)-2-(pyridine-3-carbonylamino)propanoyl]oxy-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] 3-methyl-2-(pyridine-3-carbonylamino)butanoate is sourced from PubChem (CID 164560770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).