actinium;(2S)-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-methylbutanamide

C31H38AcN4O5 — CID 58912771

About actinium;(2S)-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-methylbutanamide

actinium;(2S)-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-methylbutanamide (PubChem CID 58912771) has the molecular formula C31H38AcN4O5 and a molecular weight of 773.67 g/mol. Its IUPAC name is actinium;(2S)-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-methylbutanamide.

Molecular Properties

• Compound Name: actinium;(2S)-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-methylbutanamide
• PubChem CID: 58912771
• Molecular Formula: C31H38AcN4O5
• Molecular Weight: 773.67 g/mol
• Exact Mass: 773.31
• IUPAC Name: actinium;(2S)-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-methylbutanamide
• SMILES: CC[C@H](C)C(=O)NC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2[C@H]3c4c(cc(C)c(C)c4O)C[C@@H]([C@H](C#N)N21)N3C.[Ac]
• InChI: InChI=1S/C31H38N4O5.Ac/c1-7-14(2)31(38)33-12-23-25-19(27(36)17(5)29-30(25)40-13-39-29)10-21-26-24-18(8-15(3)16(4)28(24)37)9-20(34(26)6)22(11-32)35(21)23;/h8,14,20-23,26,36-37H,7,9-10,12-13H2,1-6H3,(H,33,38);/t14-,20-,21?,22-,23-,26-;/m0./s1
• InChIKey: RRTFRZQGUBPOJS-INIMUBTHSA-N
• XLogP: 3.69
• TPSA: 118.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.67
LogP ≤ 5	3.69
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;(2S)-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-methylbutanamide?

The IUPAC name of actinium;(2S)-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-methylbutanamide (CID 58912771) is actinium;(2S)-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-methylbutanamide.

What is the SMILES notation for actinium;(2S)-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-methylbutanamide?

The canonical SMILES for actinium;(2S)-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-methylbutanamide is CC[C@H](C)C(=O)NC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2[C@H]3c4c(cc(C)c(C)c4O)C[C@@H]([C@H](C#N)N21)N3C.[Ac].

What is the InChIKey of actinium;(2S)-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-methylbutanamide?

The InChIKey is RRTFRZQGUBPOJS-INIMUBTHSA-N. The full InChI is InChI=1S/C31H38N4O5.Ac/c1-7-14(2)31(38)33-12-23-25-19(27(36)17(5)29-30(25)40-13-39-29)10-21-26-24-18(8-15(3)16(4)28(24)37)9-20(34(26)6)22(11-32)35(21)23;/h8,14,20-23,26,36-37H,7,9-10,12-13H2,1-6H3,(H,33,38);/t14-,20-,21?,22-,23-,26-;/m0./s1.

What are the key properties of actinium;(2S)-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-methylbutanamide?

actinium;(2S)-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-methylbutanamide has a molecular weight of 773.67 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(2S)-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-methylbutanamide is sourced from PubChem (CID 58912771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).