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

C29H42AcO7Si — CID 59941468

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

actinium;(10S)-9-[dimethyl(phenyl)silyl]oxy-1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 59941468) has the molecular formula C29H42AcO7Si and a molecular weight of 757.73 g/mol. Its IUPAC name is actinium;(10S)-9-[dimethyl(phenyl)silyl]oxy-1,4,12,15-tetrahydroxy-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;(10S)-9-[dimethyl(phenyl)silyl]oxy-1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• PubChem CID: 59941468
• Molecular Formula: C29H42AcO7Si
• Molecular Weight: 757.73 g/mol
• Exact Mass: 757.30
• IUPAC Name: actinium;(10S)-9-[dimethyl(phenyl)silyl]oxy-1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
• SMILES: CC1=C2C(O)C(=O)[C@]3(C)C(O[Si](C)(C)c4ccccc4)CC4OCC4(O)C3C(C)C(O)(CC1O)C2(C)C.[Ac]
• InChI: InChI=1S/C29H42O7Si.Ac/c1-16-19(30)14-29(34)17(2)24-27(5,25(32)23(31)22(16)26(29,3)4)20(13-21-28(24,33)15-35-21)36-37(6,7)18-11-9-8-10-12-18;/h8-12,17,19-21,23-24,30-31,33-34H,13-15H2,1-7H3;/t17?,19?,20?,21?,23?,24?,27-,28?,29?;/m1./s1
• InChIKey: XHBBDOCKBQSQPI-RGHJRUFYSA-N
• XLogP: 2.06
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.73
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;(10S)-9-[dimethyl(phenyl)silyl]oxy-1,4,12,15-tetrahydroxy-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;(10S)-9-[dimethyl(phenyl)silyl]oxy-1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 59941468) is actinium;(10S)-9-[dimethyl(phenyl)silyl]oxy-1,4,12,15-tetrahydroxy-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;(10S)-9-[dimethyl(phenyl)silyl]oxy-1,4,12,15-tetrahydroxy-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;(10S)-9-[dimethyl(phenyl)silyl]oxy-1,4,12,15-tetrahydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is CC1=C2C(O)C(=O)[C@]3(C)C(O[Si](C)(C)c4ccccc4)CC4OCC4(O)C3C(C)C(O)(CC1O)C2(C)C.[Ac].

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

The InChIKey is XHBBDOCKBQSQPI-RGHJRUFYSA-N. The full InChI is InChI=1S/C29H42O7Si.Ac/c1-16-19(30)14-29(34)17(2)24-27(5,25(32)23(31)22(16)26(29,3)4)20(13-21-28(24,33)15-35-21)36-37(6,7)18-11-9-8-10-12-18;/h8-12,17,19-21,23-24,30-31,33-34H,13-15H2,1-7H3;/t17?,19?,20?,21?,23?,24?,27-,28?,29?;/m1./s1.

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

actinium;(10S)-9-[dimethyl(phenyl)silyl]oxy-1,4,12,15-tetrahydroxy-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 757.73 g/mol, XLogP of 2.06, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(10S)-9-[dimethyl(phenyl)silyl]oxy-1,4,12,15-tetrahydroxy-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 59941468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).