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

C23H34AcO8 — CID 59040364

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

actinium;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-1,4,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate (PubChem CID 59040364) has the molecular formula C23H34AcO8 and a molecular weight of 665.52 g/mol. Its IUPAC name is actinium;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-1,4,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate.

Molecular Properties

• Compound Name: actinium;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-1,4,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
• PubChem CID: 59040364
• Molecular Formula: C23H34AcO8
• Molecular Weight: 665.52 g/mol
• Exact Mass: 665.25
• IUPAC Name: actinium;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-1,4,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@@H]2[C@]3(O)CO[C@@H]3C[C@H](C)[C@@]2(C)C(=O)[C@H](O)C2=C(C)[C@@H](O)C[C@]1(O)C2(C)C.[Ac]
• InChI: InChI=1S/C23H34O8.Ac/c1-10-7-14-22(28,9-30-14)17-19(31-12(3)24)23(29)8-13(25)11(2)15(20(23,4)5)16(26)18(27)21(10,17)6;/h10,13-14,16-17,19,25-26,28-29H,7-9H2,1-6H3;/t10-,13-,14+,16+,17-,19-,21+,22-,23+;/m0./s1
• InChIKey: FQCCNXFAWAPIRR-NSOWLIPNSA-N
• XLogP: 0.49
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.52
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of actinium;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-1,4,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate (CID 59040364) is actinium;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-1,4,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate.

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

The canonical SMILES for actinium;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-1,4,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate is CC(=O)O[C@H]1[C@@H]2[C@]3(O)CO[C@@H]3C[C@H](C)[C@@]2(C)C(=O)[C@H](O)C2=C(C)[C@@H](O)C[C@]1(O)C2(C)C.[Ac].

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

The InChIKey is FQCCNXFAWAPIRR-NSOWLIPNSA-N. The full InChI is InChI=1S/C23H34O8.Ac/c1-10-7-14-22(28,9-30-14)17-19(31-12(3)24)23(29)8-13(25)11(2)15(20(23,4)5)16(26)18(27)21(10,17)6;/h10,13-14,16-17,19,25-26,28-29H,7-9H2,1-6H3;/t10-,13-,14+,16+,17-,19-,21+,22-,23+;/m0./s1.

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

actinium;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-1,4,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate has a molecular weight of 665.52 g/mol, XLogP of 0.49, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(1S,2S,3R,4S,7R,9S,10R,12R,15S)-1,4,12,15-tetrahydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] acetate is sourced from PubChem (CID 59040364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).