2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate

C49H74NO8P — CID 54536727

About 2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate

2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate (PubChem CID 54536727) has the molecular formula C49H74NO8P and a molecular weight of 836.10 g/mol. Its IUPAC name is 2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: 2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate
• PubChem CID: 54536727
• Molecular Formula: C49H74NO8P
• Molecular Weight: 836.10 g/mol
• Exact Mass: 835.52
• IUPAC Name: 2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate
• SMILES: CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)C(OP(=O)(O)OCCN)(C(=O)C=CC=CC=CC=CC=CC=CCCCCCCCCC)[C@@H](O)CO
• InChI: InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(52)49(48(54)45-51,58-59(55,56)57-44-43-50)47(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-42,48,51,54H,3-18,43-45,50H2,1-2H3,(H,55,56)/t48-,49?/m0/s1
• InChIKey: ZAHMHZYOIJJGOL-GIIAILMYSA-N
• XLogP: 11.26
• TPSA: 156.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.10
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate?

The IUPAC name of 2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate (CID 54536727) is 2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate.

What is the SMILES notation for 2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate?

The canonical SMILES for 2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)C(OP(=O)(O)OCCN)(C(=O)C=CC=CC=CC=CC=CC=CCCCCCCCCC)[C@@H](O)CO.

What is the InChIKey of 2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate?

The InChIKey is ZAHMHZYOIJJGOL-GIIAILMYSA-N. The full InChI is InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(52)49(48(54)45-51,58-59(55,56)57-44-43-50)47(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-42,48,51,54H,3-18,43-45,50H2,1-2H3,(H,55,56)/t48-,49?/m0/s1.

What are the key properties of 2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate?

2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate has a molecular weight of 836.10 g/mol, XLogP of 11.26, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl [23-[(1S)-1,2-dihydroxyethyl]-22,24-dioxopentatetraconta-10,12,14,16,18,20,25,27,29,31,33,35-dodecaen-23-yl] hydrogen phosphate is sourced from PubChem (CID 54536727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).