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

C49H72N4O5 — CID 771

IUPAC3-[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
SMILESC=CC1=C2C=C3NC(=CC4NC(=CC5NC(C=C(N2)C1C)C(C(O)CCC=C(C)CCC=C(C)CCC=C(C)C)C5C)C(C)C4CCC(=O)O)C(CCC(=O)O)C3C
InChIInChI=1S/C49H72N4O5/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40/h10,14,16,18,24-27,31-34,36-37,41,43,45-46,49-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58)
InChIKeyQDWRZFOSFZXXTP-UHFFFAOYSA-N
MW797.14 g/mol
LogP9.18
Rot. Bonds17

About 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

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 (PubChem CID 771) has the molecular formula C49H72N4O5 and a molecular weight of 797.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID771
Molecular FormulaC49H72N4O5
Molecular Weight797.14 g/mol
Exact Mass796.55
IUPAC Name3-[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
SMILESC=CC1=C2C=C3NC(=CC4NC(=CC5NC(C=C(N2)C1C)C(C(O)CCC=C(C)CCC=C(C)CCC=C(C)C)C5C)C(C)C4CCC(=O)O)C(CCC(=O)O)C3C
InChIInChI=1S/C49H72N4O5/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40/h10,14,16,18,24-27,31-34,36-37,41,43,45-46,49-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58)
InChIKeyQDWRZFOSFZXXTP-UHFFFAOYSA-N
XLogP9.18
TPSA142.95 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.14
LogP ≤ 59.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(8E,16E)-4,8,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 58369785
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-3-ene-1-carboxylic acid
CID 162436771
3-[(4Z,10Z,15Z,19Z)-18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid
CID 156593638
3-[18-(2-carboxyethyl)-7,12-bis(1,2-dihydroxyethyl)-3,8,13,17-tetramethyl-1,2,3,12,13,14,21,22,23,24-decahydroporphyrin-2-yl]propanoic acid
CID 71433509
3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formaldehyde
CID 162436799
(5E)-2,6,10-trimethylundeca-5,9-dienoic acid
CID 10036589
(1S,2S,3S)-3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-5-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohex-4-ene-1,2-dicarboxylic acid
CID 162436793
(4E,8E)-3-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienoic acid
CID 19705901
3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-1-[(3E)-4,8-dimethylnona-3,7-dienyl]cyclohexene;formic acid
CID 162436791

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC1=C2C=C3NC(=CC4NC(=CC5NC(C=C(N2)C1C)C(C(O)CCC=C(C)CCC=C(C)CCC=C(C)C)C5C)C(C)C4CCC(=O)O)C(CCC(=O)O)C3C.
What is the InChIKey of 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?
The InChIKey is QDWRZFOSFZXXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H72N4O5/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40/h10,14,16,18,24-27,31-34,36-37,41,43,45-46,49-54H,1,11-13,15,17,19-23H2,2-9H3,(H,55,56)(H,57,58).
What are the key properties of 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?
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 has a molecular weight of 797.14 g/mol, XLogP of 9.18, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).