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] 3-benzamido-2-hydroxy-3-phenylpropanoate

C39H49AcNO10 — CID 59875705

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] 3-benzamido-2-hydroxy-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] 3-benzamido-2-hydroxy-3-phenylpropanoate (PubChem CID 59875705) has the molecular formula C39H49AcNO10 and a molecular weight of 918.82 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] 3-benzamido-2-hydroxy-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] 3-benzamido-2-hydroxy-3-phenylpropanoate
• PubChem CID: 59875705
• Molecular Formula: C39H49AcNO10
• Molecular Weight: 918.82 g/mol
• Exact Mass: 918.36
• 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] 3-benzamido-2-hydroxy-3-phenylpropanoate
• SMILES: COC1C(=O)[C@]2(C)C(OC)CC3OCC3(O)C2[C@H](C)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C.[Ac]
• InChI: InChI=1S/C39H49NO10.Ac/c1-21-25(50-35(44)30(41)29(23-14-10-8-11-15-23)40-34(43)24-16-12-9-13-17-24)19-39(46)22(2)32-37(5,26(47-6)18-27-38(32,45)20-49-27)33(42)31(48-7)28(21)36(39,3)4;/h8-17,22,25-27,29-32,41,45-46H,18-20H2,1-7H3,(H,40,43);/t22-,25?,26?,27?,29?,30?,31?,32?,37+,38?,39?;/m0./s1
• InChIKey: IIUKEQHNHPNVIL-GXOPCELHSA-N
• XLogP: 3.31
• TPSA: 160.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	918.82
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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] 3-benzamido-2-hydroxy-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] 3-benzamido-2-hydroxy-3-phenylpropanoate (CID 59875705) 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] 3-benzamido-2-hydroxy-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] 3-benzamido-2-hydroxy-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] 3-benzamido-2-hydroxy-3-phenylpropanoate is COC1C(=O)[C@]2(C)C(OC)CC3OCC3(O)C2[C@H](C)C2(O)CC(OC(=O)C(O)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] 3-benzamido-2-hydroxy-3-phenylpropanoate?

The InChIKey is IIUKEQHNHPNVIL-GXOPCELHSA-N. The full InChI is InChI=1S/C39H49NO10.Ac/c1-21-25(50-35(44)30(41)29(23-14-10-8-11-15-23)40-34(43)24-16-12-9-13-17-24)19-39(46)22(2)32-37(5,26(47-6)18-27-38(32,45)20-49-27)33(42)31(48-7)28(21)36(39,3)4;/h8-17,22,25-27,29-32,41,45-46H,18-20H2,1-7H3,(H,40,43);/t22-,25?,26?,27?,29?,30?,31?,32?,37+,38?,39?;/m0./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] 3-benzamido-2-hydroxy-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] 3-benzamido-2-hydroxy-3-phenylpropanoate has a molecular weight of 918.82 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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] 3-benzamido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 59875705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).