[(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium

C38H41AcN6O7S- — CID 89340481

About [(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium

[(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium (PubChem CID 89340481) has the molecular formula C38H41AcN6O7S- and a molecular weight of 952.85 g/mol. Its IUPAC name is [(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium.

Molecular Properties

• Compound Name: [(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium
• PubChem CID: 89340481
• Molecular Formula: C38H41AcN6O7S-
• Molecular Weight: 952.85 g/mol
• Exact Mass: 952.30
• IUPAC Name: [(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)NC(=S)[N-]c4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.[Ac]
• InChI: InChI=1S/C38H42N6O7S.Ac/c1-18-12-22-13-25-27(15-39)44-26(31(43(25)5)29(22)32(46)33(18)48-6)14-24-30(36-35(49-17-50-36)19(2)34(24)51-21(4)45)28(44)16-40-37(47)20(3)41-38(52)42-23-10-8-7-9-11-23;/h7-12,20,25-28,31H,13-14,16-17H2,1-6H3,(H4,40,41,42,46,47,52);/p-1/t20-,25-,26?,27-,28-,31-;/m0./s1
• InChIKey: IOWPQRSUQOGOQW-MKEQKEIYSA-M
• XLogP: 4.53
• TPSA: 159.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.85
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium?

The IUPAC name of [(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium (CID 89340481) is [(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium.

What is the SMILES notation for [(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium?

The canonical SMILES for [(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium is COc1c(C)cc2c(c1O)[C@@H]1C3Cc4c(OC(C)=O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)NC(=S)[N-]c4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.[Ac].

What is the InChIKey of [(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium?

The InChIKey is IOWPQRSUQOGOQW-MKEQKEIYSA-M. The full InChI is InChI=1S/C38H42N6O7S.Ac/c1-18-12-22-13-25-27(15-39)44-26(31(43(25)5)29(22)32(46)33(18)48-6)14-24-30(36-35(49-17-50-36)19(2)34(24)51-21(4)45)28(44)16-40-37(47)20(3)41-38(52)42-23-10-8-7-9-11-23;/h7-12,20,25-28,31H,13-14,16-17H2,1-6H3,(H4,40,41,42,46,47,52);/p-1/t20-,25-,26?,27-,28-,31-;/m0./s1.

What are the key properties of [(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium?

[(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium has a molecular weight of 952.85 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1R,13R,15R,16S)-5-acetyloxy-15-cyano-22-hydroxy-21-methoxy-6,20,24-trimethyl-8,10-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.07,11.018,23]tetracosa-4,6,11,18(23),19,21-hexaen-13-yl]methylamino]-1-oxopropan-2-yl]carbamothioyl-phenylazanide;actinium is sourced from PubChem (CID 89340481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).