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

C44H59N7O7Pd — CID 59688273

About methyl 2-[(2S,3S,12R,13R)-17-acetyl-7-[2-(diethylamino)ethylcarbamoyl]-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-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-7-[2-(diethylamino)ethylcarbamoyl]-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+) (PubChem CID 59688273) has the molecular formula C44H59N7O7Pd and a molecular weight of 904.42 g/mol. Its IUPAC name is methyl 2-[(2S,3S,12R,13R)-17-acetyl-7-[2-(diethylamino)ethylcarbamoyl]-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-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-7-[2-(diethylamino)ethylcarbamoyl]-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
• PubChem CID: 59688273
• Molecular Formula: C44H59N7O7Pd
• Molecular Weight: 904.42 g/mol
• Exact Mass: 903.35
• IUPAC Name: methyl 2-[(2S,3S,12R,13R)-17-acetyl-7-[2-(diethylamino)ethylcarbamoyl]-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-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)NCC(O)CO)c(C(=O)NCCN(CC)CC)c3C.[Pd+2]
• InChI: InChI=1S/C44H61N7O7.Pd/c1-10-29-23(4)32-20-37-40(27(8)53)25(6)34(48-37)18-33-24(5)30(13-14-38(55)46-21-28(54)22-52)42(49-33)31(17-39(56)58-9)43-41(26(7)35(50-43)19-36(29)47-32)44(57)45-15-16-51(11-2)12-3;/h18-20,23-24,28-30,52,54H,10-17,21-22H2,1-9H3,(H4,45,46,47,48,49,50,53,55,57);/q;+2/p-2/t23-,24+,28?,29-,30+;/m1./s1
• InChIKey: OLAQIMNTTPTCOK-NCEDBIJPSA-L
• XLogP: 4.61
• TPSA: 199.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	904.42
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,12R,13R)-17-acetyl-7-[2-(diethylamino)ethylcarbamoyl]-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-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-7-[2-(diethylamino)ethylcarbamoyl]-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+) (CID 59688273) is methyl 2-[(2S,3S,12R,13R)-17-acetyl-7-[2-(diethylamino)ethylcarbamoyl]-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-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-7-[2-(diethylamino)ethylcarbamoyl]-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-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-7-[2-(diethylamino)ethylcarbamoyl]-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-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)NCC(O)CO)c(C(=O)NCCN(CC)CC)c3C.[Pd+2].

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

The InChIKey is OLAQIMNTTPTCOK-NCEDBIJPSA-L. The full InChI is InChI=1S/C44H61N7O7.Pd/c1-10-29-23(4)32-20-37-40(27(8)53)25(6)34(48-37)18-33-24(5)30(13-14-38(55)46-21-28(54)22-52)42(49-33)31(17-39(56)58-9)43-41(26(7)35(50-43)19-36(29)47-32)44(57)45-15-16-51(11-2)12-3;/h18-20,23-24,28-30,52,54H,10-17,21-22H2,1-9H3,(H4,45,46,47,48,49,50,53,55,57);/q;+2/p-2/t23-,24+,28?,29-,30+;/m1./s1.

What are the key properties of methyl 2-[(2S,3S,12R,13R)-17-acetyl-7-[2-(diethylamino)ethylcarbamoyl]-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-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-7-[2-(diethylamino)ethylcarbamoyl]-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-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 904.42 g/mol, XLogP of 4.61, 16 rotatable bonds, 4 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-7-[2-(diethylamino)ethylcarbamoyl]-3-[3-(2,3-dihydroxypropylamino)-3-oxopropyl]-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 59688273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).