cadmium(2+);propyl 3-[(12R,13R,22S,23S)-17-acetyl-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,24,26-triaza-8,25-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11(26),14,16,18,20-nonaen-23-yl]propanoate

C42H51CdN5O5 — CID 11607497

About cadmium(2+);propyl 3-[(12R,13R,22S,23S)-17-acetyl-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,24,26-triaza-8,25-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11(26),14,16,18,20-nonaen-23-yl]propanoate

cadmium(2+);propyl 3-[(12R,13R,22S,23S)-17-acetyl-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,24,26-triaza-8,25-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11(26),14,16,18,20-nonaen-23-yl]propanoate (PubChem CID 11607497) has the molecular formula C42H51CdN5O5 and a molecular weight of 818.31 g/mol. Its IUPAC name is cadmium(2+);propyl 3-[(12R,13R,22S,23S)-17-acetyl-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,24,26-triaza-8,25-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11(26),14,16,18,20-nonaen-23-yl]propanoate.

Molecular Properties

• Compound Name: cadmium(2+);propyl 3-[(12R,13R,22S,23S)-17-acetyl-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,24,26-triaza-8,25-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11(26),14,16,18,20-nonaen-23-yl]propanoate
• PubChem CID: 11607497
• Molecular Formula: C42H51CdN5O5
• Molecular Weight: 818.31 g/mol
• Exact Mass: 819.29
• IUPAC Name: cadmium(2+);propyl 3-[(12R,13R,22S,23S)-17-acetyl-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,24,26-triaza-8,25-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11(26),14,16,18,20-nonaen-23-yl]propanoate
• SMILES: CCCCCCN1C(=O)c2c3nc(cc4[n-]c(cc5nc(cc6[n-]c2c(c6C)C1=O)[C@H](CC)[C@H]5C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OCCC.[Cd+2]
• InChI: InChI=1S/C42H53N5O5.Cd/c1-9-12-13-14-17-47-41(50)37-25(7)32-20-33-27(11-3)22(4)29(43-33)21-34-36(26(8)48)24(6)31(44-34)19-30-23(5)28(15-16-35(49)52-18-10-2)39(45-30)38(42(47)51)40(37)46-32;/h19-23,27-28H,9-18H2,1-8H3,(H2,43,44,45,46,48,50,51);/q;+2/p-2/t22-,23+,27-,28+;/m1./s1
• InChIKey: FVFPZQBXKKXUHX-XNHVRMRBSA-L
• XLogP: 8.48
• TPSA: 134.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.31
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);propyl 3-[(12R,13R,22S,23S)-17-acetyl-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,24,26-triaza-8,25-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11(26),14,16,18,20-nonaen-23-yl]propanoate?

The IUPAC name of cadmium(2+);propyl 3-[(12R,13R,22S,23S)-17-acetyl-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,24,26-triaza-8,25-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11(26),14,16,18,20-nonaen-23-yl]propanoate (CID 11607497) is cadmium(2+);propyl 3-[(12R,13R,22S,23S)-17-acetyl-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,24,26-triaza-8,25-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11(26),14,16,18,20-nonaen-23-yl]propanoate.

What is the SMILES notation for cadmium(2+);propyl 3-[(12R,13R,22S,23S)-17-acetyl-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,24,26-triaza-8,25-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11(26),14,16,18,20-nonaen-23-yl]propanoate?

The canonical SMILES for cadmium(2+);propyl 3-[(12R,13R,22S,23S)-17-acetyl-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,24,26-triaza-8,25-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11(26),14,16,18,20-nonaen-23-yl]propanoate is CCCCCCN1C(=O)c2c3nc(cc4[n-]c(cc5nc(cc6[n-]c2c(c6C)C1=O)[C@H](CC)[C@H]5C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)OCCC.[Cd+2].

What is the InChIKey of cadmium(2+);propyl 3-[(12R,13R,22S,23S)-17-acetyl-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,24,26-triaza-8,25-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11(26),14,16,18,20-nonaen-23-yl]propanoate?

The InChIKey is FVFPZQBXKKXUHX-XNHVRMRBSA-L. The full InChI is InChI=1S/C42H53N5O5.Cd/c1-9-12-13-14-17-47-41(50)37-25(7)32-20-33-27(11-3)22(4)29(43-33)21-34-36(26(8)48)24(6)31(44-34)19-30-23(5)28(15-16-35(49)52-18-10-2)39(45-30)38(42(47)51)40(37)46-32;/h19-23,27-28H,9-18H2,1-8H3,(H2,43,44,45,46,48,50,51);/q;+2/p-2/t22-,23+,27-,28+;/m1./s1.

What are the key properties of cadmium(2+);propyl 3-[(12R,13R,22S,23S)-17-acetyl-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,24,26-triaza-8,25-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11(26),14,16,18,20-nonaen-23-yl]propanoate?

cadmium(2+);propyl 3-[(12R,13R,22S,23S)-17-acetyl-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,24,26-triaza-8,25-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11(26),14,16,18,20-nonaen-23-yl]propanoate has a molecular weight of 818.31 g/mol, XLogP of 8.48, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cadmium(2+);propyl 3-[(12R,13R,22S,23S)-17-acetyl-12-ethyl-4-hexyl-13,18,22,27-tetramethyl-3,5-dioxo-4,24,26-triaza-8,25-diazanidahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),9,11(26),14,16,18,20-nonaen-23-yl]propanoate is sourced from PubChem (CID 11607497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).