2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+)

C38H46N6O8PdS — CID 58462534

IUPAC2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+)
SMILESCCC1c2cc3[n-]c(c(CC(=O)OC)c4nc(cc5[n-]c(cc(n2)C1C)c(C(C)=O)c5C)C(C)C4CCC(=O)NC)c(C(=O)NCCS(=O)(=O)O)c3C.[Pd+2]
InChIInChI=1S/C38H48N6O8S.Pd/c1-9-23-18(2)26-17-31-34(22(6)45)20(4)28(42-31)15-27-19(3)24(10-11-32(46)39-7)36(43-27)25(14-33(47)52-8)37-35(38(48)40-12-13-53(49,50)51)21(5)29(44-37)16-30(23)41-26;/h15-19,23-24H,9-14H2,1-8H3,(H5,39,40,41,42,43,44,45,46,48,49,50,51);/q;+2/p-2
InChIKeyFZZXJCIQNGSKJP-UHFFFAOYSA-L
MW853.31 g/mol
LogP4.43
Rot. Bonds11

About 2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+)

2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+) (PubChem CID 58462534) has the molecular formula C38H46N6O8PdS and a molecular weight of 853.31 g/mol. Its IUPAC name is 2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+).

Molecular Properties

Compound Name2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+)
PubChem CID58462534
Molecular FormulaC38H46N6O8PdS
Molecular Weight853.31 g/mol
Exact Mass852.21
IUPAC Name2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+)
SMILESCCC1c2cc3[n-]c(c(CC(=O)OC)c4nc(cc5[n-]c(cc(n2)C1C)c(C(C)=O)c5C)C(C)C4CCC(=O)NC)c(C(=O)NCCS(=O)(=O)O)c3C.[Pd+2]
InChIInChI=1S/C38H48N6O8S.Pd/c1-9-23-18(2)26-17-31-34(22(6)45)20(4)28(42-31)15-27-19(3)24(10-11-32(46)39-7)36(43-27)25(14-33(47)52-8)37-35(38(48)40-12-13-53(49,50)51)21(5)29(44-37)16-30(23)41-26;/h15-19,23-24H,9-14H2,1-8H3,(H5,39,40,41,42,43,44,45,46,48,49,50,51);/q;+2/p-2
InChIKeyFZZXJCIQNGSKJP-UHFFFAOYSA-L
XLogP4.43
TPSA209.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500853.31
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+)?
The IUPAC name of 2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+) (CID 58462534) is 2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+).
What is the SMILES notation for 2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+)?
The canonical SMILES for 2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+) is CCC1c2cc3[n-]c(c(CC(=O)OC)c4nc(cc5[n-]c(cc(n2)C1C)c(C(C)=O)c5C)C(C)C4CCC(=O)NC)c(C(=O)NCCS(=O)(=O)O)c3C.[Pd+2].
What is the InChIKey of 2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+)?
The InChIKey is FZZXJCIQNGSKJP-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H48N6O8S.Pd/c1-9-23-18(2)26-17-31-34(22(6)45)20(4)28(42-31)15-27-19(3)24(10-11-32(46)39-7)36(43-27)25(14-33(47)52-8)37-35(38(48)40-12-13-53(49,50)51)21(5)29(44-37)16-30(23)41-26;/h15-19,23-24H,9-14H2,1-8H3,(H5,39,40,41,42,43,44,45,46,48,49,50,51);/q;+2/p-2.
What are the key properties of 2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+)?
2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+) has a molecular weight of 853.31 g/mol, XLogP of 4.43, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[12-acetyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-7,8,17,18-tetrahydroporphyrin-21,23-diide-2-carbonyl]amino]ethanesulfonic acid;palladium(2+) is sourced from PubChem (CID 58462534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).