actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

C23H36AcO5 — CID 59077046

About actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 59077046) has the molecular formula C23H36AcO5 and a molecular weight of 619.54 g/mol. Its IUPAC name is actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

• Compound Name: actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• PubChem CID: 59077046
• Molecular Formula: C23H36AcO5
• Molecular Weight: 619.54 g/mol
• Exact Mass: 619.28
• IUPAC Name: actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• SMILES: CC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(C)C(O)(CC1O)C2(C)C)C1(O)COC1C[C@@H]3C.[Ac]
• InChI: InChI=1S/C23H36O5.Ac/c1-11-8-16-22(26,10-28-16)18-14(4)23(27)9-15(24)12(2)17(20(23,5)6)13(3)19(25)21(11,18)7;/h11,13-16,18,24,26-27H,8-10H2,1-7H3;/t11-,13+,14?,15?,16?,18?,21+,22?,23?;/m0./s1
• InChIKey: AMAGLDMLWAWEPQ-BSCAQNETSA-N
• XLogP: 2.47
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.54
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The IUPAC name of actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 59077046) is actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

What is the SMILES notation for actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The canonical SMILES for actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is CC1=C2[C@@H](C)C(=O)[C@@]3(C)C(C(C)C(O)(CC1O)C2(C)C)C1(O)COC1C[C@@H]3C.[Ac].

What is the InChIKey of actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

The InChIKey is AMAGLDMLWAWEPQ-BSCAQNETSA-N. The full InChI is InChI=1S/C23H36O5.Ac/c1-11-8-16-22(26,10-28-16)18-14(4)23(27)9-15(24)12(2)17(20(23,5)6)13(3)19(25)21(11,18)7;/h11,13-16,18,24,26-27H,8-10H2,1-7H3;/t11-,13+,14?,15?,16?,18?,21+,22?,23?;/m0./s1.

What are the key properties of actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?

actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 619.54 g/mol, XLogP of 2.47, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(2S,9S,10R,12R)-1,4,15-trihydroxy-2,9,10,12,14,17,17-heptamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 59077046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).