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

C51H76N10O5Pd — CID 59688269

IUPACmethyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
SMILESCC[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)NCCNCCN(CC)CC)c(C(=O)NCCNCCN(CC)CC)c3C.[Pd+2]
InChIInChI=1S/C51H78N10O5.Pd/c1-12-36-31(6)39-30-44-47(35(10)62)33(8)41(57-44)28-40-32(7)37(17-18-45(63)54-21-19-52-23-25-60(13-2)14-3)49(58-40)38(27-46(64)66-11)50-48(34(9)42(59-50)29-43(36)56-39)51(65)55-22-20-53-24-26-61(15-4)16-5;/h28-32,36-37,52-53H,12-27H2,1-11H3,(H4,54,55,56,57,58,59,62,63,65);/q;+2/p-2/t31-,32+,36-,37+;/m1./s1
InChIKeyIJEQCBHVZVXERP-KZGXTVHRSA-L
MW1015.65 g/mol
LogP5.78
Rot. Bonds24

About methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-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-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+) (PubChem CID 59688269) has the molecular formula C51H76N10O5Pd and a molecular weight of 1015.65 g/mol. Its IUPAC name is methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+).

Molecular Properties

Compound Namemethyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
PubChem CID59688269
Molecular FormulaC51H76N10O5Pd
Molecular Weight1015.65 g/mol
Exact Mass1014.50
IUPAC Namemethyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)
SMILESCC[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)NCCNCCN(CC)CC)c(C(=O)NCCNCCN(CC)CC)c3C.[Pd+2]
InChIInChI=1S/C51H78N10O5.Pd/c1-12-36-31(6)39-30-44-47(35(10)62)33(8)41(57-44)28-40-32(7)37(17-18-45(63)54-21-19-52-23-25-60(13-2)14-3)49(58-40)38(27-46(64)66-11)50-48(34(9)42(59-50)29-43(36)56-39)51(65)55-22-20-53-24-26-61(15-4)16-5;/h28-32,36-37,52-53H,12-27H2,1-11H3,(H4,54,55,56,57,58,59,62,63,65);/q;+2/p-2/t31-,32+,36-,37+;/m1./s1
InChIKeyIJEQCBHVZVXERP-KZGXTVHRSA-L
XLogP5.78
TPSA186.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.65
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-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-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+) (CID 59688269) is methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-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-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-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-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-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)NCCNCCN(CC)CC)c(C(=O)NCCNCCN(CC)CC)c3C.[Pd+2].
What is the InChIKey of methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-12-ethyl-2,8,13,18-tetramethyl-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]acetate;palladium(2+)?
The InChIKey is IJEQCBHVZVXERP-KZGXTVHRSA-L. The full InChI is InChI=1S/C51H78N10O5.Pd/c1-12-36-31(6)39-30-44-47(35(10)62)33(8)41(57-44)28-40-32(7)37(17-18-45(63)54-21-19-52-23-25-60(13-2)14-3)49(58-40)38(27-46(64)66-11)50-48(34(9)42(59-50)29-43(36)56-39)51(65)55-22-20-53-24-26-61(15-4)16-5;/h28-32,36-37,52-53H,12-27H2,1-11H3,(H4,54,55,56,57,58,59,62,63,65);/q;+2/p-2/t31-,32+,36-,37+;/m1./s1.
What are the key properties of methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-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-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-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 1015.65 g/mol, XLogP of 5.78, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,12R,13R)-17-acetyl-3-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-7-[2-[2-(diethylamino)ethylamino]ethylcarbamoyl]-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 59688269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).