3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid

C49H74N4O6 — CID 163195684

IUPAC3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid
SMILESC=CC1=C(C)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C)C5CCC(=O)O)C(CCC(=O)O)=C4C=O)C(C)=C3C(O)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C49H74N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,27,32,35,38-46,50-53,55H,1,10-12,14,16,18-26H2,2-8H3,(H,56,57)(H,58,59)
InChIKeyIUJGRPXNGZJMFX-UHFFFAOYSA-N
MW815.15 g/mol
LogP7.78
Rot. Bonds18

About 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid (PubChem CID 163195684) has the molecular formula C49H74N4O6 and a molecular weight of 815.15 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid
PubChem CID163195684
Molecular FormulaC49H74N4O6
Molecular Weight815.15 g/mol
Exact Mass814.56
IUPAC Name3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid
SMILESC=CC1=C(C)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C)C5CCC(=O)O)C(CCC(=O)O)=C4C=O)C(C)=C3C(O)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C49H74N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,27,32,35,38-46,50-53,55H,1,10-12,14,16,18-26H2,2-8H3,(H,56,57)(H,58,59)
InChIKeyIUJGRPXNGZJMFX-UHFFFAOYSA-N
XLogP7.78
TPSA160.02 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.15
LogP ≤ 57.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-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 133108710
3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-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;dihydrochloride
CID 134066982
3-[18-(2-carboxyethyl)-13-ethenyl-8-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,7,12,17-tetramethyl-1,2,3,6,7,8,9,12,17,18,21,22,23,24-tetradecahydroporphyrin-2-yl]propanoic acid
CID 771
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
3-[(5Z,9Z,16S,19Z)-18-(2-carboxyethyl)-7-ethyl-17-formyl-12-[(1S,4E,8E,12E)-1-hydroxy-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenyl]-3,8,13-trimethyl-15,16,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 56973430
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
3-[18-(2-carboxyethyl)-13-ethenyl-3-formyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-7,12,17-trimethyl-1H-porphyrin-21,22,24-triid-2-yl]propanoic acid;iron
CID 139033613
(4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
CID 71735596
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
3-[18-(2-carboxyethyl)-13-ethenyl-8-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;iron(2+)
CID 156582212
(5E,9E)-16-(3-hydroxy-4,5-dimethyl-6-phosphanylcyclohexen-1-yl)-2,6,10,14-tetramethylhexadeca-5,9-dienoic acid
CID 129151560
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid (CID 163195684) is 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid is C=CC1=C(C)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C)C5CCC(=O)O)C(CCC(=O)O)=C4C=O)C(C)=C3C(O)CCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid?
The InChIKey is IUJGRPXNGZJMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H74N4O6/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39/h9,13,15,17,27,32,35,38-46,50-53,55H,1,10-12,14,16,18-26H2,2-8H3,(H,56,57)(H,58,59).
What are the key properties of 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid has a molecular weight of 815.15 g/mol, XLogP of 7.78, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl)-3,8,13-trimethyl-1,2,3,4,5,6,9,10,11,14,15,16,19,20,21,22,23,24-octadecahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 163195684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).