zinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate

C39H44N4O11Zn — CID 10795493

IUPACzinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate
SMILESCOC(=O)CCC1=C(CC(=O)OC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OC)c5CC(=O)OC)C(=O)C4(C)C)C(C)(O)C3(C)OC.[Zn+2]
InChIInChI=1S/C39H45N4O11.Zn/c1-37(2)29-19-30-38(3,49)39(4,54-9)31(43-30)18-27-23(15-35(47)53-8)21(11-13-33(45)51-6)25(41-27)16-24-20(10-12-32(44)50-5)22(14-34(46)52-7)26(40-24)17-28(42-29)36(37)48;/h16-19,49H,10-15H2,1-9H3,(H-,40,41,42,43,48);/q-1;+2/p-1
InChIKeyAJGTZQLJFFUVOH-UHFFFAOYSA-M
MW810.19 g/mol
LogP3.47
Rot. Bonds11

About zinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate

zinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate (PubChem CID 10795493) has the molecular formula C39H44N4O11Zn and a molecular weight of 810.19 g/mol. Its IUPAC name is zinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate.

Molecular Properties

Compound Namezinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate
PubChem CID10795493
Molecular FormulaC39H44N4O11Zn
Molecular Weight810.19 g/mol
Exact Mass808.23
IUPAC Namezinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate
SMILESCOC(=O)CCC1=C(CC(=O)OC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OC)c5CC(=O)OC)C(=O)C4(C)C)C(C)(O)C3(C)OC.[Zn+2]
InChIInChI=1S/C39H45N4O11.Zn/c1-37(2)29-19-30-38(3,49)39(4,54-9)31(43-30)18-27-23(15-35(47)53-8)21(11-13-33(45)51-6)25(41-27)16-24-20(10-12-32(44)50-5)22(14-34(46)52-7)26(40-24)17-28(42-29)36(37)48;/h16-19,49H,10-15H2,1-9H3,(H-,40,41,42,43,48);/q-1;+2/p-1
InChIKeyAJGTZQLJFFUVOH-UHFFFAOYSA-M
XLogP3.47
TPSA205.71 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.19
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze zinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate with MolForge

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Related Compounds

zinc methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-oxoporphyrin-22,24-diid-2-yl]propanoate
CID 10842837
methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate
CID 10795494
copper methyl 3-[8,13,17-tris(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 636312
methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate
CID 177458242
zinc hexyl 2-[3,7,8,12,13,17,18-heptakis(2-hexoxy-2-oxoethyl)porphyrin-21,23-diid-2-yl]acetate
CID 10772839
zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-7,12-bis(oxiran-2-ylmethyl)porphyrin-21,23-diid-2-yl]propanoate
CID 10771098
zinc methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(oxiran-2-ylmethyl)porphyrin-22,23-diid-2-yl]propanoate
CID 15970024
methyl 3-[7,12-diacetyl-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;nickel(2+)
CID 3810402
cobalt(2+);methyl 3-[8,13-bis(1-methoxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoate
CID 6535195
3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+)
CID 126970646
methyl 3-[24-(3-methoxy-3-oxopropyl)-5,23-dimethyl-41,44-diaza-39,42-diazanidaundecacyclo[25.11.1.13,6.18,20.110,14.122,25.129,33.09,19.028,38.018,43.037,40]tetratetraconta-1(38),2,4,6(44),7,9(19),10,12,14(43),15,17,20,22(41),23,25,27,29,31,33(40),34,36-henicosaen-4-yl]propanoate;nickel(2+)
CID 10581275
iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 171040619

Frequently Asked Questions

What is the IUPAC name of zinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate?
The IUPAC name of zinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate (CID 10795493) is zinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate.
What is the SMILES notation for zinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate?
The canonical SMILES for zinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate is COC(=O)CCC1=C(CC(=O)OC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OC)c5CC(=O)OC)C(=O)C4(C)C)C(C)(O)C3(C)OC.[Zn+2].
What is the InChIKey of zinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate?
The InChIKey is AJGTZQLJFFUVOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H45N4O11.Zn/c1-37(2)29-19-30-38(3,49)39(4,54-9)31(43-30)18-27-23(15-35(47)53-8)21(11-13-33(45)51-6)25(41-27)16-24-20(10-12-32(44)50-5)22(14-34(46)52-7)26(40-24)17-28(42-29)36(37)48;/h16-19,49H,10-15H2,1-9H3,(H-,40,41,42,43,48);/q-1;+2/p-1.
What are the key properties of zinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate?
zinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate has a molecular weight of 810.19 g/mol, XLogP of 3.47, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for zinc methyl 3-[8-hydroxy-7-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,12-tetramethyl-13-oxoporphyrin-22,24-diid-2-yl]propanoate is sourced from PubChem (CID 10795493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).