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

C45H51Ac2NO10 — CID 59891032

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

actinium;[(9S,10R)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 59891032) has the molecular formula C45H51Ac2NO10 and a molecular weight of 1219.90 g/mol. Its IUPAC name is actinium;[(9S,10R)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: actinium;[(9S,10R)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 59891032
• Molecular Formula: C45H51Ac2NO10
• Molecular Weight: 1219.90 g/mol
• Exact Mass: 1219.41
• IUPAC Name: actinium;[(9S,10R)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-9,10,14,17,17-pentamethyl-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(C(OC(=O)c4ccccc4)C(O)(CC1OC(=O)[C@H](C)C(NC(=O)c1ccccc1)c1ccccc1)C2(C)C)C1(O)COC1C[C@@H]3C.[Ac].[Ac]
• InChI: InChI=1S/C45H51NO10.2Ac/c1-25-22-32-44(52,24-54-32)36-38(56-41(51)30-20-14-9-15-21-30)45(53)23-31(26(2)33(42(45,4)5)35(47)37(48)43(25,36)6)55-40(50)27(3)34(28-16-10-7-11-17-28)46-39(49)29-18-12-8-13-19-29;;/h7-21,25,27,31-32,34-36,38,47,52-53H,22-24H2,1-6H3,(H,46,49);;/t25-,27+,31?,32?,34?,35?,36?,38?,43+,44?,45?;;/m0../s1
• InChIKey: CCWHHMSMOFBMFC-NGVYICBISA-N
• XLogP: 5.14
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.90
LogP ≤ 5	5.14
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;[(9S,10R)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of actinium;[(9S,10R)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 59891032) is actinium;[(9S,10R)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

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

The canonical SMILES for actinium;[(9S,10R)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-9,10,14,17,17-pentamethyl-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(C(OC(=O)c4ccccc4)C(O)(CC1OC(=O)[C@H](C)C(NC(=O)c1ccccc1)c1ccccc1)C2(C)C)C1(O)COC1C[C@@H]3C.[Ac].[Ac].

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

The InChIKey is CCWHHMSMOFBMFC-NGVYICBISA-N. The full InChI is InChI=1S/C45H51NO10.2Ac/c1-25-22-32-44(52,24-54-32)36-38(56-41(51)30-20-14-9-15-21-30)45(53)23-31(26(2)33(42(45,4)5)35(47)37(48)43(25,36)6)55-40(50)27(3)34(28-16-10-7-11-17-28)46-39(49)29-18-12-8-13-19-29;;/h7-21,25,27,31-32,34-36,38,47,52-53H,22-24H2,1-6H3,(H,46,49);;/t25-,27+,31?,32?,34?,35?,36?,38?,43+,44?,45?;;/m0../s1.

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

actinium;[(9S,10R)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 1219.90 g/mol, XLogP of 5.14, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(9S,10R)-15-[(2R)-3-benzamido-2-methyl-3-phenylpropanoyl]oxy-1,4,12-trihydroxy-9,10,14,17,17-pentamethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 59891032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).