4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid

C36H44N4O5 — CID 173381783

IUPAC4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid
SMILESC=Cc1c(C)/c2[nH]/c1=C\C1NC(=CC3=NC(C(C(O)CCC(=O)O)=C3C)/C(C)=C3\N=C(/C=2)C(C)C3CCC(=O)O)C(CC)=C1C
InChIInChI=1S/C36H44N4O5/c1-8-22-17(3)25-14-27-19(5)24(10-12-32(42)43)35(39-27)21(7)36-34(31(41)11-13-33(44)45)20(6)28(40-36)16-30-23(9-2)18(4)26(38-30)15-29(22)37-25/h8,14-16,19,24,26,31,36-38,41H,1,9-13H2,2-7H3,(H,42,43)(H,44,45)/b25-14-,29-15-,30-16?,35-21-
InChIKeyALCITCLOEDRDSQ-CZGOYBTLSA-N
MW612.77 g/mol
LogP4.33
Rot. Bonds9

About 4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid

4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid (PubChem CID 173381783) has the molecular formula C36H44N4O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is 4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid
PubChem CID173381783
Molecular FormulaC36H44N4O5
Molecular Weight612.77 g/mol
Exact Mass612.33
IUPAC Name4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid
SMILESC=Cc1c(C)/c2[nH]/c1=C\C1NC(=CC3=NC(C(C(O)CCC(=O)O)=C3C)/C(C)=C3\N=C(/C=2)C(C)C3CCC(=O)O)C(CC)=C1C
InChIInChI=1S/C36H44N4O5/c1-8-22-17(3)25-14-27-19(5)24(10-12-32(42)43)35(39-27)21(7)36-34(31(41)11-13-33(44)45)20(6)28(40-36)16-30-23(9-2)18(4)26(38-30)15-29(22)37-25/h8,14-16,19,24,26,31,36-38,41H,1,9-13H2,2-7H3,(H,42,43)(H,44,45)/b25-14-,29-15-,30-16?,35-21-
InChIKeyALCITCLOEDRDSQ-CZGOYBTLSA-N
XLogP4.33
TPSA147.37 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.77
LogP ≤ 54.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid?
The IUPAC name of 4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid (CID 173381783) is 4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid is C=Cc1c(C)/c2[nH]/c1=C\C1NC(=CC3=NC(C(C(O)CCC(=O)O)=C3C)/C(C)=C3\N=C(/C=2)C(C)C3CCC(=O)O)C(CC)=C1C.
What is the InChIKey of 4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid?
The InChIKey is ALCITCLOEDRDSQ-CZGOYBTLSA-N. The full InChI is InChI=1S/C36H44N4O5/c1-8-22-17(3)25-14-27-19(5)24(10-12-32(42)43)35(39-27)21(7)36-34(31(41)11-13-33(44)45)20(6)28(40-36)16-30-23(9-2)18(4)26(38-30)15-29(22)37-25/h8,14-16,19,24,26,31,36-38,41H,1,9-13H2,2-7H3,(H,42,43)(H,44,45)/b25-14-,29-15-,30-16?,35-21-.
What are the key properties of 4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid?
4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid has a molecular weight of 612.77 g/mol, XLogP of 4.33, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10Z,14E,19Z)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-3,8,13,17,20-pentamethyl-1,9,17,18,22,23-hexahydroporphyrin-2-yl]-4-hydroxybutanoic acid is sourced from PubChem (CID 173381783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).