(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid

C45H67N3O14 — CID 118260087

About (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid (PubChem CID 118260087) has the molecular formula C45H67N3O14 and a molecular weight of 874.04 g/mol. Its IUPAC name is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid
• PubChem CID: 118260087
• Molecular Formula: C45H67N3O14
• Molecular Weight: 874.04 g/mol
• Exact Mass: 873.46
• IUPAC Name: (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OC(C)OC(=O)N(C)C)C(=O)O)C(=O)OC(C)OC(=O)N(C)C)cc1
• InChI: InChI=1S/C45H67N3O14/c1-9-11-13-16-19-22-35(49)23-20-17-14-15-18-21-24-37(45(57,42(53)54)31-39(50)59-32(3)61-43(55)47(5)6)40(51)46-38(41(52)60-33(4)62-44(56)48(7)8)30-34-25-27-36(28-26-34)58-29-12-10-2/h21,24-28,32-33,37-38,57H,9,11,13-20,22-23,29-31H2,1-8H3,(H,46,51)(H,53,54)/b24-21+/t32?,33?,37-,38+,45+/m1/s1
• InChIKey: CYKGHVJUCWTMHJ-AQINAGHPSA-N
• XLogP: 5.94
• TPSA: 224.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.04
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid?

The IUPAC name of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid (CID 118260087) is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid.

What is the SMILES notation for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid?

The canonical SMILES for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OC(C)OC(=O)N(C)C)C(=O)O)C(=O)OC(C)OC(=O)N(C)C)cc1.

What is the InChIKey of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid?

The InChIKey is CYKGHVJUCWTMHJ-AQINAGHPSA-N. The full InChI is InChI=1S/C45H67N3O14/c1-9-11-13-16-19-22-35(49)23-20-17-14-15-18-21-24-37(45(57,42(53)54)31-39(50)59-32(3)61-43(55)47(5)6)40(51)46-38(41(52)60-33(4)62-44(56)48(7)8)30-34-25-27-36(28-26-34)58-29-12-10-2/h21,24-28,32-33,37-38,57H,9,11,13-20,22-23,29-31H2,1-8H3,(H,46,51)(H,53,54)/b24-21+/t32?,33?,37-,38+,45+/m1/s1.

What are the key properties of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid?

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid has a molecular weight of 874.04 g/mol, XLogP of 5.94, 29 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[1-(dimethylcarbamoyloxy)ethoxy]-1-oxopropan-2-yl]carbamoyl]-2-[2-[1-(dimethylcarbamoyloxy)ethoxy]-2-oxoethyl]-2-hydroxy-12-oxononadec-4-enoic acid is sourced from PubChem (CID 118260087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).