actinium;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C39H48AcO10 — CID 59962598

About actinium;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

actinium;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59962598) has the molecular formula C39H48AcO10 and a molecular weight of 903.80 g/mol. Its IUPAC name is actinium;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: actinium;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59962598
• Molecular Formula: C39H48AcO10
• Molecular Weight: 903.80 g/mol
• Exact Mass: 903.35
• IUPAC Name: actinium;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: COC1C(=O)[C@]2(C)C(O)CC3OCC3(O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)[C@H](C)[C@@H](C)c3ccccc3)C(C)=C1C2(C)C.[Ac]
• InChI: InChI=1S/C39H48O10.Ac/c1-21(24-14-10-8-11-15-24)22(2)34(42)48-26-19-39(45)33(49-35(43)25-16-12-9-13-17-25)31-37(6,27(40)18-28-38(31,44)20-47-28)32(41)30(46-7)29(23(26)3)36(39,4)5;/h8-17,21-22,26-28,30-31,33,40,44-45H,18-20H2,1-7H3;/t21-,22-,26?,27?,28?,30?,31?,33?,37-,38?,39?;/m1./s1
• InChIKey: XIGBSJUMXSIIII-PNPSQOOHSA-N
• XLogP: 4.16
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	903.80
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
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;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of actinium;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59962598) is actinium;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for actinium;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for actinium;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is COC1C(=O)[C@]2(C)C(O)CC3OCC3(O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)[C@H](C)[C@@H](C)c3ccccc3)C(C)=C1C2(C)C.[Ac].

What is the InChIKey of actinium;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is XIGBSJUMXSIIII-PNPSQOOHSA-N. The full InChI is InChI=1S/C39H48O10.Ac/c1-21(24-14-10-8-11-15-24)22(2)34(42)48-26-19-39(45)33(49-35(43)25-16-12-9-13-17-25)31-37(6,27(40)18-28-38(31,44)20-47-28)32(41)30(46-7)29(23(26)3)36(39,4)5;/h8-17,21-22,26-28,30-31,33,40,44-45H,18-20H2,1-7H3;/t21-,22-,26?,27?,28?,30?,31?,33?,37-,38?,39?;/m1./s1.

What are the key properties of actinium;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

actinium;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 903.80 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(10S)-1,4,9-trihydroxy-12-methoxy-10,14,17,17-tetramethyl-15-[(2R,3R)-2-methyl-3-phenylbutanoyl]oxy-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59962598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).