actinium;N-[(2S)-1-[[(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]methylamino]-1-oxopropan-2-yl]butanamide

C33H41AcN5O6 — CID 58912751

About actinium;N-[(2S)-1-[[(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]methylamino]-1-oxopropan-2-yl]butanamide

actinium;N-[(2S)-1-[[(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]methylamino]-1-oxopropan-2-yl]butanamide (PubChem CID 58912751) has the molecular formula C33H41AcN5O6 and a molecular weight of 830.72 g/mol. Its IUPAC name is actinium;N-[(2S)-1-[[(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]methylamino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: actinium;N-[(2S)-1-[[(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]methylamino]-1-oxopropan-2-yl]butanamide
• PubChem CID: 58912751
• Molecular Formula: C33H41AcN5O6
• Molecular Weight: 830.72 g/mol
• Exact Mass: 830.33
• IUPAC Name: actinium;N-[(2S)-1-[[(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]methylamino]-1-oxopropan-2-yl]butanamide
• SMILES: CCCC(=O)N[C@@H](C)C(=O)NC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2C3c4c(cc(C)c(C)c4O)C[C@@H]([C@H](C#N)N21)N3C.[Ac]
• InChI: InChI=1S/C33H41N5O6.Ac/c1-7-8-25(39)36-18(5)33(42)35-13-24-27-20(29(40)17(4)31-32(27)44-14-43-31)11-22-28-26-19(9-15(2)16(3)30(26)41)10-21(37(28)6)23(12-34)38(22)24;/h9,18,21-24,28,40-41H,7-8,10-11,13-14H2,1-6H3,(H,35,42)(H,36,39);/t18-,21-,22?,23-,24-,28?;/m0./s1
• InChIKey: OAYNWVIOJFUDLQ-JEVVCSLBSA-N
• XLogP: 2.94
• TPSA: 147.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	830.72
LogP ≤ 5	2.94
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;N-[(2S)-1-[[(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]methylamino]-1-oxopropan-2-yl]butanamide?

The IUPAC name of actinium;N-[(2S)-1-[[(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]methylamino]-1-oxopropan-2-yl]butanamide (CID 58912751) is actinium;N-[(2S)-1-[[(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]methylamino]-1-oxopropan-2-yl]butanamide.

What is the SMILES notation for actinium;N-[(2S)-1-[[(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]methylamino]-1-oxopropan-2-yl]butanamide?

The canonical SMILES for actinium;N-[(2S)-1-[[(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]methylamino]-1-oxopropan-2-yl]butanamide is CCCC(=O)N[C@@H](C)C(=O)NC[C@H]1c2c(c(O)c(C)c3c2OCO3)CC2C3c4c(cc(C)c(C)c4O)C[C@@H]([C@H](C#N)N21)N3C.[Ac].

What is the InChIKey of actinium;N-[(2S)-1-[[(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]methylamino]-1-oxopropan-2-yl]butanamide?

The InChIKey is OAYNWVIOJFUDLQ-JEVVCSLBSA-N. The full InChI is InChI=1S/C33H41N5O6.Ac/c1-7-8-25(39)36-18(5)33(42)35-13-24-27-20(29(40)17(4)31-32(27)44-14-43-31)11-22-28-26-19(9-15(2)16(3)30(26)41)10-21(37(28)6)23(12-34)38(22)24;/h9,18,21-24,28,40-41H,7-8,10-11,13-14H2,1-6H3,(H,35,42)(H,36,39);/t18-,21-,22?,23-,24-,28?;/m0./s1.

What are the key properties of actinium;N-[(2S)-1-[[(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]methylamino]-1-oxopropan-2-yl]butanamide?

actinium;N-[(2S)-1-[[(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]methylamino]-1-oxopropan-2-yl]butanamide has a molecular weight of 830.72 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;N-[(2S)-1-[[(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]methylamino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 58912751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).