actinium;N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-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-13-yl]methyl]-2-cyclohexylacetamide

C34H42AcN4O5 — CID 58912853

About actinium;N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-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-13-yl]methyl]-2-cyclohexylacetamide

actinium;N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-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-13-yl]methyl]-2-cyclohexylacetamide (PubChem CID 58912853) has the molecular formula C34H42AcN4O5 and a molecular weight of 813.73 g/mol. Its IUPAC name is actinium;N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-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-13-yl]methyl]-2-cyclohexylacetamide.

Molecular Properties

• Compound Name: actinium;N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-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-13-yl]methyl]-2-cyclohexylacetamide
• PubChem CID: 58912853
• Molecular Formula: C34H42AcN4O5
• Molecular Weight: 813.73 g/mol
• Exact Mass: 813.34
• IUPAC Name: actinium;N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-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-13-yl]methyl]-2-cyclohexylacetamide
• SMILES: Cc1cc2c(c(O)c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)CC4CCCCC4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.[Ac]
• InChI: InChI=1S/C34H42N4O5.Ac/c1-17-10-21-12-23-25(14-35)38-24(30(37(23)4)28(21)32(41)18(17)2)13-22-29(34-33(42-16-43-34)19(3)31(22)40)26(38)15-36-27(39)11-20-8-6-5-7-9-20;/h10,20,23-26,30,40-41H,5-9,11-13,15-16H2,1-4H3,(H,36,39);/t23-,24?,25-,26-,30-;/m0./s1
• InChIKey: UBKBWRMBCNBASM-XZNBUGISSA-N
• XLogP: 4.61
• TPSA: 118.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	813.73
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-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-13-yl]methyl]-2-cyclohexylacetamide?

The IUPAC name of actinium;N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-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-13-yl]methyl]-2-cyclohexylacetamide (CID 58912853) is actinium;N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-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-13-yl]methyl]-2-cyclohexylacetamide.

What is the SMILES notation for actinium;N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-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-13-yl]methyl]-2-cyclohexylacetamide?

The canonical SMILES for actinium;N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-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-13-yl]methyl]-2-cyclohexylacetamide is Cc1cc2c(c(O)c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)CC4CCCCC4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.[Ac].

What is the InChIKey of actinium;N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-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-13-yl]methyl]-2-cyclohexylacetamide?

The InChIKey is UBKBWRMBCNBASM-XZNBUGISSA-N. The full InChI is InChI=1S/C34H42N4O5.Ac/c1-17-10-21-12-23-25(14-35)38-24(30(37(23)4)28(21)32(41)18(17)2)13-22-29(34-33(42-16-43-34)19(3)31(22)40)26(38)15-36-27(39)11-20-8-6-5-7-9-20;/h10,20,23-26,30,40-41H,5-9,11-13,15-16H2,1-4H3,(H,36,39);/t23-,24?,25-,26-,30-;/m0./s1.

What are the key properties of actinium;N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-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-13-yl]methyl]-2-cyclohexylacetamide?

actinium;N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-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-13-yl]methyl]-2-cyclohexylacetamide has a molecular weight of 813.73 g/mol, XLogP of 4.61, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;N-[[(1R,13R,15R,16S)-15-cyano-5,22-dihydroxy-6,20,21,24-tetramethyl-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-13-yl]methyl]-2-cyclohexylacetamide is sourced from PubChem (CID 58912853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).