actinium;[(2S,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

C40H51AcNO9 — CID 59875702

About actinium;[(2S,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

actinium;[(2S,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 (PubChem CID 59875702) has the molecular formula C40H51AcNO9 and a molecular weight of 916.85 g/mol. Its IUPAC name is actinium;[(2S,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.

Molecular Properties

• Compound Name: actinium;[(2S,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
• PubChem CID: 59875702
• Molecular Formula: C40H51AcNO9
• Molecular Weight: 916.85 g/mol
• Exact Mass: 916.38
• IUPAC Name: actinium;[(2S,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
• SMILES: COC1C(=O)[C@]2(C)C(OC)CC3OCC3(O)C2[C@H](C)C2(O)CC(OC(=O)[C@H](C)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.[Ac]
• InChI: InChI=1S/C40H51NO9.Ac/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);/t23-,24+,27?,28?,29?,31?,32?,33?,38-,39?,40?;/m1./s1
• InChIKey: OMOKQWGVIDJOOO-RHQGOPDWSA-N
• XLogP: 4.59
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	916.85
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;[(2S,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?

The IUPAC name of actinium;[(2S,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 (CID 59875702) is actinium;[(2S,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.

What is the SMILES notation for actinium;[(2S,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?

The canonical SMILES for actinium;[(2S,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 is COC1C(=O)[C@]2(C)C(OC)CC3OCC3(O)C2[C@H](C)C2(O)CC(OC(=O)[C@H](C)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.[Ac].

What is the InChIKey of actinium;[(2S,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?

The InChIKey is OMOKQWGVIDJOOO-RHQGOPDWSA-N. The full InChI is InChI=1S/C40H51NO9.Ac/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);/t23-,24+,27?,28?,29?,31?,32?,33?,38-,39?,40?;/m1./s1.

What are the key properties of actinium;[(2S,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?

actinium;[(2S,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 has a molecular weight of 916.85 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(2S,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 is sourced from PubChem (CID 59875702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).