actinium;(2R)-N-[[(1R,13R,15R,16R)-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-[(2,2,2-trifluoroacetyl)amino]propanamide

C31H34AcF3N5O6 — CID 135972718

About actinium;(2R)-N-[[(1R,13R,15R,16R)-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-[(2,2,2-trifluoroacetyl)amino]propanamide

actinium;(2R)-N-[[(1R,13R,15R,16R)-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-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 135972718) has the molecular formula C31H34AcF3N5O6 and a molecular weight of 856.64 g/mol. Its IUPAC name is actinium;(2R)-N-[[(1R,13R,15R,16R)-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-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

• Compound Name: actinium;(2R)-N-[[(1R,13R,15R,16R)-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-[(2,2,2-trifluoroacetyl)amino]propanamide
• PubChem CID: 135972718
• Molecular Formula: C31H34AcF3N5O6
• Molecular Weight: 856.64 g/mol
• Exact Mass: 856.27
• IUPAC Name: actinium;(2R)-N-[[(1R,13R,15R,16R)-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-[(2,2,2-trifluoroacetyl)amino]propanamide
• SMILES: Cc1cc2c(c(O)c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)[C@@H](C)NC(=O)C(F)(F)F)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.[Ac]
• InChI: InChI=1S/C31H34F3N5O6.Ac/c1-12-6-16-7-18-20(9-35)39-19(24(38(18)5)22(16)26(41)13(12)2)8-17-23(28-27(44-11-45-28)14(3)25(17)40)21(39)10-36-29(42)15(4)37-30(43)31(32,33)34;/h6,15,18-21,24,40-41H,7-8,10-11H2,1-5H3,(H,36,42)(H,37,43);/t15-,18-,19?,20+,21+,24+;/m1./s1
• InChIKey: SFWJCQZKMWWVEB-YMUGVSLNSA-N
• XLogP: 2.71
• TPSA: 147.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	856.64
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;(2R)-N-[[(1R,13R,15R,16R)-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-[(2,2,2-trifluoroacetyl)amino]propanamide?

The IUPAC name of actinium;(2R)-N-[[(1R,13R,15R,16R)-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-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 135972718) is actinium;(2R)-N-[[(1R,13R,15R,16R)-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-[(2,2,2-trifluoroacetyl)amino]propanamide.

What is the SMILES notation for actinium;(2R)-N-[[(1R,13R,15R,16R)-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-[(2,2,2-trifluoroacetyl)amino]propanamide?

The canonical SMILES for actinium;(2R)-N-[[(1R,13R,15R,16R)-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-[(2,2,2-trifluoroacetyl)amino]propanamide is Cc1cc2c(c(O)c1C)[C@@H]1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)[C@@H](C)NC(=O)C(F)(F)F)N3[C@@H](C#N)[C@@H](C2)N1C)OCO5.[Ac].

What is the InChIKey of actinium;(2R)-N-[[(1R,13R,15R,16R)-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-[(2,2,2-trifluoroacetyl)amino]propanamide?

The InChIKey is SFWJCQZKMWWVEB-YMUGVSLNSA-N. The full InChI is InChI=1S/C31H34F3N5O6.Ac/c1-12-6-16-7-18-20(9-35)39-19(24(38(18)5)22(16)26(41)13(12)2)8-17-23(28-27(44-11-45-28)14(3)25(17)40)21(39)10-36-29(42)15(4)37-30(43)31(32,33)34;/h6,15,18-21,24,40-41H,7-8,10-11H2,1-5H3,(H,36,42)(H,37,43);/t15-,18-,19?,20+,21+,24+;/m1./s1.

What are the key properties of actinium;(2R)-N-[[(1R,13R,15R,16R)-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-[(2,2,2-trifluoroacetyl)amino]propanamide?

actinium;(2R)-N-[[(1R,13R,15R,16R)-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-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 856.64 g/mol, XLogP of 2.71, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;(2R)-N-[[(1R,13R,15R,16R)-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-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 135972718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).