methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)

C40H51N7O7Pd — CID 59688307

About methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)

methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+) (PubChem CID 59688307) has the molecular formula C40H51N7O7Pd and a molecular weight of 848.31 g/mol. Its IUPAC name is methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+).

Molecular Properties

• Compound Name: methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
• PubChem CID: 59688307
• Molecular Formula: C40H51N7O7Pd
• Molecular Weight: 848.31 g/mol
• Exact Mass: 847.29
• IUPAC Name: methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;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)NCCN)c(C(=O)NCC(O)CO)c3C.[Pd+2]
• InChI: InChI=1S/C40H53N7O7.Pd/c1-8-25-19(2)28-16-33-36(23(6)49)21(4)30(45-33)14-29-20(3)26(9-10-34(51)42-12-11-41)38(46-29)27(13-35(52)54-7)39-37(40(53)43-17-24(50)18-48)22(5)31(47-39)15-32(25)44-28;/h14-16,19-20,24-26,48,50H,8-13,17-18,41H2,1-7H3,(H4,42,43,44,45,46,47,49,51,53);/q;+2/p-2/t19-,20+,24?,25-,26+;/m1./s1
• InChIKey: NBMIJJDMVKFFDI-CJNODHKKSA-L
• XLogP: 3.23
• TPSA: 222.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	848.31
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)?

The IUPAC name of methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+) (CID 59688307) is methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+).

What is the SMILES notation for methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)?

The canonical SMILES for methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;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)NCCN)c(C(=O)NCC(O)CO)c3C.[Pd+2].

What is the InChIKey of methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)?

The InChIKey is NBMIJJDMVKFFDI-CJNODHKKSA-L. The full InChI is InChI=1S/C40H53N7O7.Pd/c1-8-25-19(2)28-16-33-36(23(6)49)21(4)30(45-33)14-29-20(3)26(9-10-34(51)42-12-11-41)38(46-29)27(13-35(52)54-7)39-37(40(53)43-17-24(50)18-48)22(5)31(47-39)15-32(25)44-28;/h14-16,19-20,24-26,48,50H,8-13,17-18,41H2,1-7H3,(H4,42,43,44,45,46,47,49,51,53);/q;+2/p-2/t19-,20+,24?,25-,26+;/m1./s1.

What are the key properties of methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)?

methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+) has a molecular weight of 848.31 g/mol, XLogP of 3.23, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-(2-aminoethylamino)-3-oxopropyl]-7-(2,3-dihydroxypropylcarbamoyl)-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+) is sourced from PubChem (CID 59688307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).