(E,2S,3S)-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)-12-oxononadec-4-enoic acid

C34H53NO8 — CID 118263523

About (E,2S,3S)-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)-12-oxononadec-4-enoic acid

(E,2S,3S)-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)-12-oxononadec-4-enoic acid (PubChem CID 118263523) has the molecular formula C34H53NO8 and a molecular weight of 603.80 g/mol. Its IUPAC name is (E,2S,3S)-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (E,2S,3S)-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)-12-oxononadec-4-enoic acid
• PubChem CID: 118263523
• Molecular Formula: C34H53NO8
• Molecular Weight: 603.80 g/mol
• Exact Mass: 603.38
• IUPAC Name: (E,2S,3S)-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)-12-oxononadec-4-enoic acid
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)[C@@](O)(CC(C)C)C(=O)O
• InChI: InChI=1S/C34H53NO8/c1-5-6-7-10-13-16-27(36)17-14-11-8-9-12-15-18-29(34(42,33(40)41)24-25(2)3)31(38)35-30(32(39)43-4)23-26-19-21-28(37)22-20-26/h15,18-22,25,29-30,37,42H,5-14,16-17,23-24H2,1-4H3,(H,35,38)(H,40,41)/b18-15+/t29-,30+,34+/m1/s1
• InChIKey: DDZYTALSXDRGAQ-YSKPUFIBSA-N
• XLogP: 5.90
• TPSA: 150.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.80
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)-12-oxononadec-4-enoic acid?

The IUPAC name of (E,2S,3S)-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)-12-oxononadec-4-enoic acid (CID 118263523) is (E,2S,3S)-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)-12-oxononadec-4-enoic acid.

What is the SMILES notation for (E,2S,3S)-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)-12-oxononadec-4-enoic acid?

The canonical SMILES for (E,2S,3S)-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)-12-oxononadec-4-enoic acid is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC)[C@@](O)(CC(C)C)C(=O)O.

What is the InChIKey of (E,2S,3S)-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)-12-oxononadec-4-enoic acid?

The InChIKey is DDZYTALSXDRGAQ-YSKPUFIBSA-N. The full InChI is InChI=1S/C34H53NO8/c1-5-6-7-10-13-16-27(36)17-14-11-8-9-12-15-18-29(34(42,33(40)41)24-25(2)3)31(38)35-30(32(39)43-4)23-26-19-21-28(37)22-20-26/h15,18-22,25,29-30,37,42H,5-14,16-17,23-24H2,1-4H3,(H,35,38)(H,40,41)/b18-15+/t29-,30+,34+/m1/s1.

What are the key properties of (E,2S,3S)-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)-12-oxononadec-4-enoic acid?

(E,2S,3S)-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)-12-oxononadec-4-enoic acid has a molecular weight of 603.80 g/mol, XLogP of 5.90, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S)-2-hydroxy-3-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methylpropyl)-12-oxononadec-4-enoic acid is sourced from PubChem (CID 118263523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).