actinium;[(1R,13R,15R,16R)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] hexanoate

C44H53AcN5O7 — CID 135972699

About actinium;[(1R,13R,15R,16R)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] hexanoate

actinium;[(1R,13R,15R,16R)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] hexanoate (PubChem CID 135972699) has the molecular formula C44H53AcN5O7 and a molecular weight of 990.94 g/mol. Its IUPAC name is actinium;[(1R,13R,15R,16R)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] hexanoate.

Molecular Properties

• Compound Name: actinium;[(1R,13R,15R,16R)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] hexanoate
• PubChem CID: 135972699
• Molecular Formula: C44H53AcN5O7
• Molecular Weight: 990.94 g/mol
• Exact Mass: 990.42
• IUPAC Name: actinium;[(1R,13R,15R,16R)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] hexanoate
• SMILES: CCCCCC(=O)Oc1c(C)c(C)cc2c1[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)C(C)NC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.[Ac]
• InChI: InChI=1S/C44H53N5O7.Ac/c1-7-8-10-15-36(51)56-41-25(3)24(2)18-29-19-31-33(21-45)49-32(39(37(29)41)48(31)6)20-30-38(43-42(54-23-55-43)26(4)40(30)52)34(49)22-46-44(53)27(5)47-35(50)17-16-28-13-11-9-12-14-28;/h9,11-14,18,27,31-34,39,52H,7-8,10,15-17,19-20,22-23H2,1-6H3,(H,46,53)(H,47,50);/t27?,31-,32?,33+,34+,39+;/m1./s1
• InChIKey: ZMHJYLPXIYLMCJ-OTJCWBBHSA-N
• XLogP: 5.56
• TPSA: 153.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.94
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;[(1R,13R,15R,16R)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] hexanoate?

The IUPAC name of actinium;[(1R,13R,15R,16R)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] hexanoate (CID 135972699) is actinium;[(1R,13R,15R,16R)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] hexanoate.

What is the SMILES notation for actinium;[(1R,13R,15R,16R)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] hexanoate?

The canonical SMILES for actinium;[(1R,13R,15R,16R)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] hexanoate is CCCCCC(=O)Oc1c(C)c(C)cc2c1[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)C(C)NC(=O)CCc4ccccc4)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.[Ac].

What is the InChIKey of actinium;[(1R,13R,15R,16R)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] hexanoate?

The InChIKey is ZMHJYLPXIYLMCJ-OTJCWBBHSA-N. The full InChI is InChI=1S/C44H53N5O7.Ac/c1-7-8-10-15-36(51)56-41-25(3)24(2)18-29-19-31-33(21-45)49-32(39(37(29)41)48(31)6)20-30-38(43-42(54-23-55-43)26(4)40(30)52)34(49)22-46-44(53)27(5)47-35(50)17-16-28-13-11-9-12-14-28;/h9,11-14,18,27,31-34,39,52H,7-8,10,15-17,19-20,22-23H2,1-6H3,(H,46,53)(H,47,50);/t27?,31-,32?,33+,34+,39+;/m1./s1.

What are the key properties of actinium;[(1R,13R,15R,16R)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] hexanoate?

actinium;[(1R,13R,15R,16R)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] hexanoate has a molecular weight of 990.94 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;[(1R,13R,15R,16R)-15-cyano-5-hydroxy-6,20,21,24-tetramethyl-13-[[2-(3-phenylpropanoylamino)propanoylamino]methyl]-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-22-yl] hexanoate is sourced from PubChem (CID 135972699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).