3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid

C49H58N4O6 — CID 156620411

IUPAC3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid
SMILESC#CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4CO)c(C)c3[C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C49H58N4O6/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/h1,13,15,17,23-26,46,52-55H,10-12,14,16,18-22,27H2,2-8H3,(H,56,57)(H,58,59)/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-/t46-/m0/s1
InChIKeySJXGLUJHRIRVMC-ZFZXHQAFSA-N
MW799.02 g/mol
LogP10.72
Rot. Bonds17

About 3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 156620411) has the molecular formula C49H58N4O6 and a molecular weight of 799.02 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid
PubChem CID156620411
Molecular FormulaC49H58N4O6
Molecular Weight799.02 g/mol
Exact Mass798.44
IUPAC Name3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid
SMILESC#CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4CO)c(C)c3[C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C49H58N4O6/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/h1,13,15,17,23-26,46,52-55H,10-12,14,16,18-22,27H2,2-8H3,(H,56,57)(H,58,59)/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-/t46-/m0/s1
InChIKeySJXGLUJHRIRVMC-ZFZXHQAFSA-N
XLogP10.72
TPSA172.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.02
LogP ≤ 510.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-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)-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
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;vanadium
CID 87265126
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;chromium
CID 87265189
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(prop-1-ene)
CID 67887958
sodium;3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;hydride;mercury
CID 173140938
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(4-oxopentan-2-yl)-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 10327199
zinc 3-[18-(2-carboxyethyl)-13-ethenyl-8-ethynyl-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 51049622
3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 14747314
3-[8,13,18-tris(2-carboxyethyl)-12-(carboxymethyl)-3,7,17-trimethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
CID 171395078
3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-bis(2-sulfanylethyl)-21,24-dihydroporphyrin-2-yl]propanoic acid
CID 156620413
3-[13-[1-[1-[13,17-bis(2-carboxyethyl)-7-ethyl-3,8,12,18-tetramethyl-21,22-dihydroporphyrin-2-yl]ethylamino]ethyl]-18-(2-carboxyethyl)-8-ethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 11389186
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid;dihydrochloride
CID 135564700

Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid (CID 156620411) is 3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid is C#CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4CO)c(C)c3[C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is SJXGLUJHRIRVMC-ZFZXHQAFSA-N. The full InChI is InChI=1S/C49H58N4O6/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/h1,13,15,17,23-26,46,52-55H,10-12,14,16,18-22,27H2,2-8H3,(H,56,57)(H,58,59)/b29-15+,30-17+,38-23-,39-25-,40-24-,41-23-,42-26-,43-26-,44-24-,45-25-/t46-/m0/s1.
What are the key properties of 3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 799.02 g/mol, XLogP of 10.72, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-7-ethynyl-17-(hydroxymethyl)-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethyl-23,24-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 156620411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).