tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate

C36H57NO9 — CID 118263419

About tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate

tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate (PubChem CID 118263419) has the molecular formula C36H57NO9 and a molecular weight of 647.85 g/mol. Its IUPAC name is tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate
• PubChem CID: 118263419
• Molecular Formula: C36H57NO9
• Molecular Weight: 647.85 g/mol
• Exact Mass: 647.40
• IUPAC Name: tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate
• SMILES: CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)NC(Cc1ccc(O)cc1)C(=O)OC)[C@](O)(CCO)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H57NO9/c1-6-7-8-11-14-17-28(39)18-15-12-9-10-13-16-19-30(36(44,24-25-38)34(43)46-35(2,3)4)32(41)37-31(33(42)45-5)26-27-20-22-29(40)23-21-27/h16,19-23,30-31,38,40,44H,6-15,17-18,24-26H2,1-5H3,(H,37,41)/b19-16+/t30-,31?,36-/m1/s1
• InChIKey: JPHBFOISIKVQIW-BSHCVTFASA-N
• XLogP: 5.49
• TPSA: 159.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.85
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate?

The IUPAC name of tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate (CID 118263419) is tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate.

What is the SMILES notation for tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate?

The canonical SMILES for tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)NC(Cc1ccc(O)cc1)C(=O)OC)[C@](O)(CCO)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate?

The InChIKey is JPHBFOISIKVQIW-BSHCVTFASA-N. The full InChI is InChI=1S/C36H57NO9/c1-6-7-8-11-14-17-28(39)18-15-12-9-10-13-16-19-30(36(44,24-25-38)34(43)46-35(2,3)4)32(41)37-31(33(42)45-5)26-27-20-22-29(40)23-21-27/h16,19-23,30-31,38,40,44H,6-15,17-18,24-26H2,1-5H3,(H,37,41)/b19-16+/t30-,31?,36-/m1/s1.

What are the key properties of tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate?

tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate has a molecular weight of 647.85 g/mol, XLogP of 5.49, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E,2R,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12-oxononadec-4-enoate is sourced from PubChem (CID 118263419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).