methyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate

C44H72N4O8 — CID 133112871

IUPACmethyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate
SMILESCCC1=C(CCC(=O)OC)C2CC3NC(CC4NC(CC5NC(CC1N2)C(CCC(=O)OC)C5CC)C(CCC(=O)OC)=C4CC)C(CCC(=O)OC)C3CC
InChIInChI=1S/C44H72N4O8/c1-9-25-29(13-17-41(49)53-5)37-22-34-27(11-3)31(15-19-43(51)55-7)39(47-34)24-36-28(12-4)32(16-20-44(52)56-8)40(48-36)23-35-26(10-2)30(14-18-42(50)54-6)38(46-35)21-33(25)45-37/h25,28-29,32-40,45-48H,9-24H2,1-8H3
InChIKeyPCWPQPIRTOTBLK-UHFFFAOYSA-N
MW785.08 g/mol
LogP5.43
Rot. Bonds16

About methyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate

methyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate (PubChem CID 133112871) has the molecular formula C44H72N4O8 and a molecular weight of 785.08 g/mol. Its IUPAC name is methyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate
PubChem CID133112871
Molecular FormulaC44H72N4O8
Molecular Weight785.08 g/mol
Exact Mass784.54
IUPAC Namemethyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate
SMILESCCC1=C(CCC(=O)OC)C2CC3NC(CC4NC(CC5NC(CC1N2)C(CCC(=O)OC)C5CC)C(CCC(=O)OC)=C4CC)C(CCC(=O)OC)C3CC
InChIInChI=1S/C44H72N4O8/c1-9-25-29(13-17-41(49)53-5)37-22-34-27(11-3)31(15-19-43(51)55-7)39(47-34)24-36-28(12-4)32(16-20-44(52)56-8)40(48-36)23-35-26(10-2)30(14-18-42(50)54-6)38(46-35)21-33(25)45-37/h25,28-29,32-40,45-48H,9-24H2,1-8H3
InChIKeyPCWPQPIRTOTBLK-UHFFFAOYSA-N
XLogP5.43
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.08
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate with MolForge

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Related Compounds

Tetramethyl 3,3',3'',3'''-(3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,17,18,19,20,22,24-octadecahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoate
CID 49822938
Hemin (ferriprotoporphyrin IX chloride), min. 95
CID 133109945
3-[7,18-Bis(2-carboxyethyl)-12-ethenyl-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 165367795
Methyl 3-[8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,13,18-tetramethyl-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin-2-yl]propanoate
CID 45052415
3-[18-(2-Carboxylatoethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoate;cobalt(2+)
CID 139032872
3-[8,13,18-Tris(2-carboxyethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,17,18,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 49791662
3-[7,18-Bis(2-carboxyethyl)-3-(carboxymethyl)-12-ethyl-8,13,17-trimethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 49791741
3-[18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,22,24-octadecahydroporphyrin-21,23-diid-2-yl]propanoic acid;cobalt(2+)
CID 49822553
3-[18-(2-Carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 49822554
3-[18-(2-Carboxylatoethyl)-8,13-diethyl-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,17,18,19,20,22,23-octadecahydroporphyrin-21,24-diid-2-yl]propanoate;cobalt(2+);hydron
CID 49822579
3-[18-(2-Carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,14,15,16,17,18,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
CID 49822580
Methyl 3-[12-ethenyl-7-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate
CID 49822700

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate (CID 133112871) is methyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate is CCC1=C(CCC(=O)OC)C2CC3NC(CC4NC(CC5NC(CC1N2)C(CCC(=O)OC)C5CC)C(CCC(=O)OC)=C4CC)C(CCC(=O)OC)C3CC.
What is the InChIKey of methyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate?
The InChIKey is PCWPQPIRTOTBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72N4O8/c1-9-25-29(13-17-41(49)53-5)37-22-34-27(11-3)31(15-19-43(51)55-7)39(47-34)24-36-28(12-4)32(16-20-44(52)56-8)40(48-36)23-35-26(10-2)30(14-18-42(50)54-6)38(46-35)21-33(25)45-37/h25,28-29,32-40,45-48H,9-24H2,1-8H3.
What are the key properties of methyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate?
methyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate has a molecular weight of 785.08 g/mol, XLogP of 5.43, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,8,13,18-tetraethyl-7,12,17-tris(3-methoxy-3-oxopropyl)-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 133112871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).