actinium;[1-benzamido-3-oxo-1-phenyl-3-[[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate

C48H64Ac2N2O14 — CID 59873255

About actinium;[1-benzamido-3-oxo-1-phenyl-3-[[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate

actinium;[1-benzamido-3-oxo-1-phenyl-3-[[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate (PubChem CID 59873255) has the molecular formula C48H64Ac2N2O14 and a molecular weight of 1347.04 g/mol. Its IUPAC name is actinium;[1-benzamido-3-oxo-1-phenyl-3-[[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate.

Molecular Properties

• Compound Name: actinium;[1-benzamido-3-oxo-1-phenyl-3-[[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate
• PubChem CID: 59873255
• Molecular Formula: C48H64Ac2N2O14
• Molecular Weight: 1347.04 g/mol
• Exact Mass: 1346.49
• IUPAC Name: actinium;[1-benzamido-3-oxo-1-phenyl-3-[[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate
• SMILES: CCCOCCOCCNC(=O)CCC(=O)OC(C(=O)OC1CC2(O)C(C)C3[C@]4(O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1.[Ac].[Ac]
• InChI: InChI=1S/C48H64N2O14.2Ac/c1-7-21-60-23-24-61-22-20-49-35(52)18-19-36(53)64-40(38(30-14-10-8-11-15-30)50-43(56)31-16-12-9-13-17-31)44(57)63-32-26-48(59)29(3)41-46(6,33(51)25-34-47(41,58)27-62-34)42(55)39(54)37(28(32)2)45(48,4)5;;/h8-17,29,32-34,38-41,51,54,58-59H,7,18-27H2,1-6H3,(H,49,52)(H,50,56);;/t29?,32?,33?,34?,38?,39?,40?,41?,46-,47+,48?;;/m1../s1
• InChIKey: SDNCXIPHVMKWCD-AILZWGMTSA-N
• XLogP: 2.90
• TPSA: 236.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.04
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 actinium;[1-benzamido-3-oxo-1-phenyl-3-[[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate?

The IUPAC name of actinium;[1-benzamido-3-oxo-1-phenyl-3-[[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate (CID 59873255) is actinium;[1-benzamido-3-oxo-1-phenyl-3-[[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate.

What is the SMILES notation for actinium;[1-benzamido-3-oxo-1-phenyl-3-[[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate?

The canonical SMILES for actinium;[1-benzamido-3-oxo-1-phenyl-3-[[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate is CCCOCCOCCNC(=O)CCC(=O)OC(C(=O)OC1CC2(O)C(C)C3[C@]4(O)COC4CC(O)[C@@]3(C)C(=O)C(O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1.[Ac].[Ac].

What is the InChIKey of actinium;[1-benzamido-3-oxo-1-phenyl-3-[[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate?

The InChIKey is SDNCXIPHVMKWCD-AILZWGMTSA-N. The full InChI is InChI=1S/C48H64N2O14.2Ac/c1-7-21-60-23-24-61-22-20-49-35(52)18-19-36(53)64-40(38(30-14-10-8-11-15-30)50-43(56)31-16-12-9-13-17-31)44(57)63-32-26-48(59)29(3)41-46(6,33(51)25-34-47(41,58)27-62-34)42(55)39(54)37(28(32)2)45(48,4)5;;/h8-17,29,32-34,38-41,51,54,58-59H,7,18-27H2,1-6H3,(H,49,52)(H,50,56);;/t29?,32?,33?,34?,38?,39?,40?,41?,46-,47+,48?;;/m1../s1.

What are the key properties of actinium;[1-benzamido-3-oxo-1-phenyl-3-[[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate?

actinium;[1-benzamido-3-oxo-1-phenyl-3-[[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate has a molecular weight of 1347.04 g/mol, XLogP of 2.90, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[1-benzamido-3-oxo-1-phenyl-3-[[(4S,10S)-1,4,9,12-tetrahydroxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]propan-2-yl] 4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butanoate is sourced from PubChem (CID 59873255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).