actinium;(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) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate

C36H48Ac2N2O12 — CID 18710756

About actinium;(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) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate

actinium;(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) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate (PubChem CID 18710756) has the molecular formula C36H48Ac2N2O12 and a molecular weight of 1154.78 g/mol. Its IUPAC name is actinium;(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) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: actinium;(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) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate
• PubChem CID: 18710756
• Molecular Formula: C36H48Ac2N2O12
• Molecular Weight: 1154.78 g/mol
• Exact Mass: 1154.38
• IUPAC Name: actinium;(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) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate
• SMILES: CC1=C2C(O)C(=O)C3(C)C(O)CC4OCC4(O)C3C(C)C(O)(CC1OC(=O)C(O)C(NCC(=O)C(=O)C(C)(C)N=O)c1ccccc1)C2(C)C.[Ac].[Ac]
• InChI: InChI=1S/C36H48N2O12.2Ac/c1-17-21(50-31(45)27(42)25(19-11-9-8-10-12-19)37-15-20(39)29(43)33(5,6)38-48)14-36(47)18(2)28-34(7,22(40)13-23-35(28,46)16-49-23)30(44)26(41)24(17)32(36,3)4;;/h8-12,18,21-23,25-28,37,40-42,46-47H,13-16H2,1-7H3
• InChIKey: ZMGCCSQUXAQLHT-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 229.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.78
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;(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) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate?

The IUPAC name of actinium;(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) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate (CID 18710756) is actinium;(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) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate.

What is the SMILES notation for actinium;(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) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate?

The canonical SMILES for actinium;(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) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate is CC1=C2C(O)C(=O)C3(C)C(O)CC4OCC4(O)C3C(C)C(O)(CC1OC(=O)C(O)C(NCC(=O)C(=O)C(C)(C)N=O)c1ccccc1)C2(C)C.[Ac].[Ac].

What is the InChIKey of actinium;(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) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate?

The InChIKey is ZMGCCSQUXAQLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O12.2Ac/c1-17-21(50-31(45)27(42)25(19-11-9-8-10-12-19)37-15-20(39)29(43)33(5,6)38-48)14-36(47)18(2)28-34(7,22(40)13-23-35(28,46)16-49-23)30(44)26(41)24(17)32(36,3)4;;/h8-12,18,21-23,25-28,37,40-42,46-47H,13-16H2,1-7H3;;.

What are the key properties of actinium;(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) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate?

actinium;(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) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate has a molecular weight of 1154.78 g/mol, XLogP of 0.85, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(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) 2-hydroxy-3-[(4-methyl-4-nitroso-2,3-dioxopentyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 18710756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).