3-[(2S,3S,12R,13R)-8-acetyl-18-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)

C41H54N8O6Pd — CID 59688257

About 3-[(2S,3S,12R,13R)-8-acetyl-18-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)

3-[(2S,3S,12R,13R)-8-acetyl-18-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+) (PubChem CID 59688257) has the molecular formula C41H54N8O6Pd and a molecular weight of 861.35 g/mol. Its IUPAC name is 3-[(2S,3S,12R,13R)-8-acetyl-18-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+).

Molecular Properties

• Compound Name: 3-[(2S,3S,12R,13R)-8-acetyl-18-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)
• PubChem CID: 59688257
• Molecular Formula: C41H54N8O6Pd
• Molecular Weight: 861.35 g/mol
• Exact Mass: 860.32
• IUPAC Name: 3-[(2S,3S,12R,13R)-8-acetyl-18-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)
• SMILES: CC[C@H]1c2cc3[n-]c(c(CC(=O)OC)c4nc(cc5[n-]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)O)c(C(=O)NCCN(CCN)CCN)c3C.[Pd+2]
• InChI: InChI=1S/C41H56N8O6.Pd/c1-8-26-21(2)29-20-34-37(25(6)50)23(4)31(46-34)18-30-22(3)27(9-10-35(51)52)39(47-30)28(17-36(53)55-7)40-38(24(5)32(48-40)19-33(26)45-29)41(54)44-13-16-49(14-11-42)15-12-43;/h18-22,26-27H,8-17,42-43H2,1-7H3,(H4,44,45,46,47,48,50,51,52,54);/q;+2/p-2/t21-,22+,26-,27+;/m1./s1
• InChIKey: CDOMKWJKSMPXLS-NOYVBLDXSA-L
• XLogP: 4.10
• TPSA: 219.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	861.35
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S,12R,13R)-8-acetyl-18-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)?

The IUPAC name of 3-[(2S,3S,12R,13R)-8-acetyl-18-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+) (CID 59688257) is 3-[(2S,3S,12R,13R)-8-acetyl-18-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+).

What is the SMILES notation for 3-[(2S,3S,12R,13R)-8-acetyl-18-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)?

The canonical SMILES for 3-[(2S,3S,12R,13R)-8-acetyl-18-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+) is CC[C@H]1c2cc3[n-]c(c(CC(=O)OC)c4nc(cc5[n-]c(cc(n2)[C@@H]1C)c(C(C)=O)c5C)[C@@H](C)[C@@H]4CCC(=O)O)c(C(=O)NCCN(CCN)CCN)c3C.[Pd+2].

What is the InChIKey of 3-[(2S,3S,12R,13R)-8-acetyl-18-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)?

The InChIKey is CDOMKWJKSMPXLS-NOYVBLDXSA-L. The full InChI is InChI=1S/C41H56N8O6.Pd/c1-8-26-21(2)29-20-34-37(25(6)50)23(4)31(46-34)18-30-22(3)27(9-10-35(51)52)39(47-30)28(17-36(53)55-7)40-38(24(5)32(48-40)19-33(26)45-29)41(54)44-13-16-49(14-11-42)15-12-43;/h18-22,26-27H,8-17,42-43H2,1-7H3,(H4,44,45,46,47,48,50,51,52,54);/q;+2/p-2/t21-,22+,26-,27+;/m1./s1.

What are the key properties of 3-[(2S,3S,12R,13R)-8-acetyl-18-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+)?

3-[(2S,3S,12R,13R)-8-acetyl-18-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+) has a molecular weight of 861.35 g/mol, XLogP of 4.10, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,3S,12R,13R)-8-acetyl-18-[2-[bis(2-aminoethyl)amino]ethylcarbamoyl]-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-2-yl]propanoic acid;palladium(2+) is sourced from PubChem (CID 59688257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).