(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid

C45H57NO16 — CID 90060241

About (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid (PubChem CID 90060241) has the molecular formula C45H57NO16 and a molecular weight of 867.94 g/mol. Its IUPAC name is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid
• PubChem CID: 90060241
• Molecular Formula: C45H57NO16
• Molecular Weight: 867.94 g/mol
• Exact Mass: 867.37
• IUPAC Name: (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCc2oc(=O)oc2C)C(=O)O)C(=O)OCc2oc(=O)oc2C)cc1
• InChI: InChI=1S/C45H57NO16/c1-5-7-9-12-15-18-33(47)19-16-13-10-11-14-17-20-35(45(55,42(51)52)27-39(48)57-28-37-30(3)59-43(53)61-37)40(49)46-36(41(50)58-29-38-31(4)60-44(54)62-38)26-32-21-23-34(24-22-32)56-25-8-6-2/h17,20-24,35-36,55H,5,7,9-16,18-19,25-29H2,1-4H3,(H,46,49)(H,51,52)/b20-17+/t35-,36+,45+/m1/s1
• InChIKey: WPNZXUDSFQKJOU-DSXJGXEDSA-N
• XLogP: 5.96
• TPSA: 252.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.94
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid?

The IUPAC name of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid (CID 90060241) is (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid.

What is the SMILES notation for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid?

The canonical SMILES for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)OCc2oc(=O)oc2C)C(=O)O)C(=O)OCc2oc(=O)oc2C)cc1.

What is the InChIKey of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid?

The InChIKey is WPNZXUDSFQKJOU-DSXJGXEDSA-N. The full InChI is InChI=1S/C45H57NO16/c1-5-7-9-12-15-18-33(47)19-16-13-10-11-14-17-20-35(45(55,42(51)52)27-39(48)57-28-37-30(3)59-43(53)61-37)40(49)46-36(41(50)58-29-38-31(4)60-44(54)62-38)26-32-21-23-34(24-22-32)56-25-8-6-2/h17,20-24,35-36,55H,5,7,9-16,18-19,25-29H2,1-4H3,(H,46,49)(H,51,52)/b20-17+/t35-,36+,45+/m1/s1.

What are the key properties of (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid?

(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid has a molecular weight of 867.94 g/mol, XLogP of 5.96, 29 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-[2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]-2-oxoethyl]-12-oxononadec-4-enoic acid is sourced from PubChem (CID 90060241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).