3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+)

C41H52N6O7Pd+2 — CID 11629292

About 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+)

3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+) (PubChem CID 11629292) has the molecular formula C41H52N6O7Pd+2 and a molecular weight of 847.32 g/mol. Its IUPAC name is 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+).

Molecular Properties

• Compound Name: 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+)
• PubChem CID: 11629292
• Molecular Formula: C41H52N6O7Pd+2
• Molecular Weight: 847.32 g/mol
• Exact Mass: 846.29
• IUPAC Name: 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+)
• SMILES: CC[C@H]1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)O)c(C(=O)NCCN1CCOCC1)c3C.[Pd+2]
• InChI: InChI=1S/C41H52N6O7.Pd/c1-8-26-21(2)29-20-34-37(25(6)48)23(4)31(44-34)18-30-22(3)27(9-10-35(49)50)39(45-30)28(17-36(51)53-7)40-38(24(5)32(46-40)19-33(26)43-29)41(52)42-11-12-47-13-15-54-16-14-47;/h18-22,26-27,44,46H,8-17H2,1-7H3,(H,42,52)(H,49,50);/q;+2/b29-20-,30-18-,31-18-,32-19-,33-19-,34-20-,39-28-,40-28-;/t21-,22+,26-,27+;/m1./s1
• InChIKey: JKTCERUQBVSLBI-PXIWDIQJSA-N
• XLogP: 5.96
• TPSA: 179.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.32
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+)?

The IUPAC name of 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+) (CID 11629292) is 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+).

What is the SMILES notation for 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+)?

The canonical SMILES for 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+) is CC[C@H]1c2cc3[nH]c(c(CC(=O)OC)c4nc(cc5[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)O)c(C(=O)NCCN1CCOCC1)c3C.[Pd+2].

What is the InChIKey of 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+)?

The InChIKey is JKTCERUQBVSLBI-PXIWDIQJSA-N. The full InChI is InChI=1S/C41H52N6O7.Pd/c1-8-26-21(2)29-20-34-37(25(6)48)23(4)31(44-34)18-30-22(3)27(9-10-35(49)50)39(45-30)28(17-36(51)53-7)40-38(24(5)32(46-40)19-33(26)43-29)41(52)42-11-12-47-13-15-54-16-14-47;/h18-22,26-27,44,46H,8-17H2,1-7H3,(H,42,52)(H,49,50);/q;+2/b29-20-,30-18-,31-18-,32-19-,33-19-,34-20-,39-28-,40-28-;/t21-,22+,26-,27+;/m1./s1.

What are the key properties of 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+)?

3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+) has a molecular weight of 847.32 g/mol, XLogP of 5.96, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S,12R,13R)-8-acetyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-(2-morpholin-4-ylethylcarbamoyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]propanoic acid;palladium(2+) is sourced from PubChem (CID 11629292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).