actinium;tert-butyl N-[(2S)-1-[[(13R,15R,16S)-15-cyano-5-hydroxy-22-(methoxymethoxy)-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]carbamate

C36H47AcN5O8 — CID 135972712

About actinium;tert-butyl N-[(2S)-1-[[(13R,15R,16S)-15-cyano-5-hydroxy-22-(methoxymethoxy)-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]carbamate

actinium;tert-butyl N-[(2S)-1-[[(13R,15R,16S)-15-cyano-5-hydroxy-22-(methoxymethoxy)-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]carbamate (PubChem CID 135972712) has the molecular formula C36H47AcN5O8 and a molecular weight of 904.80 g/mol. Its IUPAC name is actinium;tert-butyl N-[(2S)-1-[[(13R,15R,16S)-15-cyano-5-hydroxy-22-(methoxymethoxy)-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]carbamate.

Molecular Properties

• Compound Name: actinium;tert-butyl N-[(2S)-1-[[(13R,15R,16S)-15-cyano-5-hydroxy-22-(methoxymethoxy)-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]carbamate
• PubChem CID: 135972712
• Molecular Formula: C36H47AcN5O8
• Molecular Weight: 904.80 g/mol
• Exact Mass: 904.37
• IUPAC Name: actinium;tert-butyl N-[(2S)-1-[[(13R,15R,16S)-15-cyano-5-hydroxy-22-(methoxymethoxy)-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]carbamate
• SMILES: COCOc1c(C)c(C)cc2c1C1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.[Ac]
• InChI: InChI=1S/C36H47N5O8.Ac/c1-17-10-21-11-23-25(13-37)41-24(29(40(23)8)27(21)31(18(17)2)46-15-45-9)12-22-28(33-32(47-16-48-33)19(3)30(22)42)26(41)14-38-34(43)20(4)39-35(44)49-36(5,6)7;/h10,20,23-26,29,42H,11-12,14-16H2,1-9H3,(H,38,43)(H,39,44);/t20-,23-,24?,25-,26-,29?;/m0./s1
• InChIKey: DHICTWCPRUCHGZ-IAIMXSGWSA-N
• XLogP: 3.83
• TPSA: 154.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.80
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of actinium;tert-butyl N-[(2S)-1-[[(13R,15R,16S)-15-cyano-5-hydroxy-22-(methoxymethoxy)-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]carbamate?

The IUPAC name of actinium;tert-butyl N-[(2S)-1-[[(13R,15R,16S)-15-cyano-5-hydroxy-22-(methoxymethoxy)-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]carbamate (CID 135972712) is actinium;tert-butyl N-[(2S)-1-[[(13R,15R,16S)-15-cyano-5-hydroxy-22-(methoxymethoxy)-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]carbamate.

What is the SMILES notation for actinium;tert-butyl N-[(2S)-1-[[(13R,15R,16S)-15-cyano-5-hydroxy-22-(methoxymethoxy)-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]carbamate?

The canonical SMILES for actinium;tert-butyl N-[(2S)-1-[[(13R,15R,16S)-15-cyano-5-hydroxy-22-(methoxymethoxy)-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]carbamate is COCOc1c(C)c(C)cc2c1C1C3Cc4c(O)c(C)c5c(c4[C@H](CNC(=O)[C@H](C)NC(=O)OC(C)(C)C)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.[Ac].

What is the InChIKey of actinium;tert-butyl N-[(2S)-1-[[(13R,15R,16S)-15-cyano-5-hydroxy-22-(methoxymethoxy)-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]carbamate?

The InChIKey is DHICTWCPRUCHGZ-IAIMXSGWSA-N. The full InChI is InChI=1S/C36H47N5O8.Ac/c1-17-10-21-11-23-25(13-37)41-24(29(40(23)8)27(21)31(18(17)2)46-15-45-9)12-22-28(33-32(47-16-48-33)19(3)30(22)42)26(41)14-38-34(43)20(4)39-35(44)49-36(5,6)7;/h10,20,23-26,29,42H,11-12,14-16H2,1-9H3,(H,38,43)(H,39,44);/t20-,23-,24?,25-,26-,29?;/m0./s1.

What are the key properties of actinium;tert-butyl N-[(2S)-1-[[(13R,15R,16S)-15-cyano-5-hydroxy-22-(methoxymethoxy)-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]carbamate?

actinium;tert-butyl N-[(2S)-1-[[(13R,15R,16S)-15-cyano-5-hydroxy-22-(methoxymethoxy)-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]carbamate has a molecular weight of 904.80 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;tert-butyl N-[(2S)-1-[[(13R,15R,16S)-15-cyano-5-hydroxy-22-(methoxymethoxy)-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]carbamate is sourced from PubChem (CID 135972712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).