actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium

C40H51AcI2NO9V — CID 158872237

About actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium

actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium (PubChem CID 158872237) has the molecular formula C40H51AcI2NO9V and a molecular weight of 1221.60 g/mol. Its IUPAC name is actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium.

Molecular Properties

• Compound Name: actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium
• PubChem CID: 158872237
• Molecular Formula: C40H51AcI2NO9V
• Molecular Weight: 1221.60 g/mol
• Exact Mass: 1221.14
• IUPAC Name: actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium
• SMILES: COC1C(=O)[C@]2(C)C(OC)CC3OC[C@@]3(O)C2C(C)C2(O)CC(OC(=O)[C@H](C)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.I[V]I.[Ac]
• InChI: InChI=1S/C40H51NO9.Ac.2HI.V/c1-22-27(50-36(44)23(2)31(25-15-11-9-12-16-25)41-35(43)26-17-13-10-14-18-26)20-40(46)24(3)33-38(6,28(47-7)19-29-39(33,45)21-49-29)34(42)32(48-8)30(22)37(40,4)5;;;;/h9-18,23-24,27-29,31-33,45-46H,19-21H2,1-8H3,(H,41,43);;2*1H;/q;;;;+2/p-2/t23-,24?,27?,28?,29?,31?,32?,33?,38-,39+,40?;;;;/m1..../s1
• InChIKey: KRHLLESVPZVAPV-MVXSVSPJSA-L
• XLogP: 6.36
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.60
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium?

The IUPAC name of actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium (CID 158872237) is actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium.

What is the SMILES notation for actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium?

The canonical SMILES for actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium is COC1C(=O)[C@]2(C)C(OC)CC3OC[C@@]3(O)C2C(C)C2(O)CC(OC(=O)[C@H](C)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.I[V]I.[Ac].

What is the InChIKey of actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium?

The InChIKey is KRHLLESVPZVAPV-MVXSVSPJSA-L. The full InChI is InChI=1S/C40H51NO9.Ac.2HI.V/c1-22-27(50-36(44)23(2)31(25-15-11-9-12-16-25)41-35(43)26-17-13-10-14-18-26)20-40(46)24(3)33-38(6,28(47-7)19-29-39(33,45)21-49-29)34(42)32(48-8)30(22)37(40,4)5;;;;/h9-18,23-24,27-29,31-33,45-46H,19-21H2,1-8H3,(H,41,43);;2*1H;/q;;;;+2/p-2/t23-,24?,27?,28?,29?,31?,32?,33?,38-,39+,40?;;;;/m1..../s1.

What are the key properties of actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium?

actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium has a molecular weight of 1221.60 g/mol, XLogP of 6.36, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(2S,4S,10S)-1,4-dihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] (2R)-3-benzamido-2-methyl-3-phenylpropanoate;diiodovanadium is sourced from PubChem (CID 158872237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).