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

C23H36AcO7 — CID 159271603

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

actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 159271603) has the molecular formula C23H36AcO7 and a molecular weight of 651.53 g/mol. Its IUPAC name is actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

• Compound Name: actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• PubChem CID: 159271603
• Molecular Formula: C23H36AcO7
• Molecular Weight: 651.53 g/mol
• Exact Mass: 651.27
• IUPAC Name: actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• SMILES: COC1C(=O)[C@]2(C)C(OC)CC3OC[C@@]3(O)C2C(C)C2(O)CC(O)C(C)=C1C2(C)C.[Ac]
• InChI: InChI=1S/C23H36O7.Ac/c1-11-13(24)9-23(27)12(2)18-21(5,14(28-6)8-15-22(18,26)10-30-15)19(25)17(29-7)16(11)20(23,3)4;/h12-15,17-18,24,26-27H,8-10H2,1-7H3;/t12?,13?,14?,15?,17?,18?,21-,22+,23?;/m1./s1
• InChIKey: IQKWVGVVYIDPNB-SYEFQXILSA-N
• XLogP: 1.23
• TPSA: 105.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.53
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 159271603) is actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

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

The canonical SMILES for actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is COC1C(=O)[C@]2(C)C(OC)CC3OC[C@@]3(O)C2C(C)C2(O)CC(O)C(C)=C1C2(C)C.[Ac].

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

The InChIKey is IQKWVGVVYIDPNB-SYEFQXILSA-N. The full InChI is InChI=1S/C23H36O7.Ac/c1-11-13(24)9-23(27)12(2)18-21(5,14(28-6)8-15-22(18,26)10-30-15)19(25)17(29-7)16(11)20(23,3)4;/h12-15,17-18,24,26-27H,8-10H2,1-7H3;/t12?,13?,14?,15?,17?,18?,21-,22+,23?;/m1./s1.

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

actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 651.53 g/mol, XLogP of 1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(4S,10S)-1,4,15-trihydroxy-9,12-dimethoxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 159271603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).