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

C33H44Ac2O10 — CID 59911644

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

actinium;[(10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59911644) has the molecular formula C33H44Ac2O10 and a molecular weight of 1054.70 g/mol. Its IUPAC name is actinium;[(10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: actinium;[(10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59911644
• Molecular Formula: C33H44Ac2O10
• Molecular Weight: 1054.70 g/mol
• Exact Mass: 1054.35
• IUPAC Name: actinium;[(10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OCC4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)[C@H](C)C(C)C)C2(C)C.[Ac].[Ac]
• InChI: InChI=1S/C33H44O10.2Ac/c1-16(2)17(3)28(37)42-20-14-33(40)27(43-29(38)19-11-9-8-10-12-19)25-31(7,21(34)13-22-32(25,39)15-41-22)26(36)24(35)23(18(20)4)30(33,5)6;;/h8-12,16-17,20-22,24-25,27,34-35,39-40H,13-15H2,1-7H3;;/t17-,20?,21?,22?,24?,25?,27?,31-,32?,33?;;/m1../s1
• InChIKey: RYARYAOSOWUCIF-ZEUJWWAQSA-N
• XLogP: 2.35
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1054.70
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
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)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of actinium;[(10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59911644) is actinium;[(10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-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)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for actinium;[(10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC1=C2C(O)C(=O)[C@]3(C)C(O)CC4OCC4(O)C3C(OC(=O)c3ccccc3)C(O)(CC1OC(=O)[C@H](C)C(C)C)C2(C)C.[Ac].[Ac].

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

The InChIKey is RYARYAOSOWUCIF-ZEUJWWAQSA-N. The full InChI is InChI=1S/C33H44O10.2Ac/c1-16(2)17(3)28(37)42-20-14-33(40)27(43-29(38)19-11-9-8-10-12-19)25-31(7,21(34)13-22-32(25,39)15-41-22)26(36)24(35)23(18(20)4)30(33,5)6;;/h8-12,16-17,20-22,24-25,27,34-35,39-40H,13-15H2,1-7H3;;/t17-,20?,21?,22?,24?,25?,27?,31-,32?,33?;;/m1../s1.

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

actinium;[(10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1054.70 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(10S)-15-[(2R)-2,3-dimethylbutanoyl]oxy-1,4,9,12-tetrahydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59911644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).