3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid

C33H32N4O5 — CID 5287891

IUPAC3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=N/C(=C\C4=C(C)/C(=C/O)C(=N4)/C=2)C(C)=C3CCC(=O)O)C(CCC(=O)O)=C1C
InChIInChI=1S/C33H32N4O5/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26/h6,11-15,34,38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42)/b23-15-,24-11-,26-13-,28-12-,30-14-
InChIKeyPOTJEWVOMCSKSL-HNTAGEHFSA-N
MW564.64 g/mol
LogP4.75
Rot. Bonds7

About 3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid

3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid (PubChem CID 5287891) has the molecular formula C33H32N4O5 and a molecular weight of 564.64 g/mol. Its IUPAC name is 3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid
PubChem CID5287891
Molecular FormulaC33H32N4O5
Molecular Weight564.64 g/mol
Exact Mass564.24
IUPAC Name3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=N/C(=C\C4=C(C)/C(=C/O)C(=N4)/C=2)C(C)=C3CCC(=O)O)C(CCC(=O)O)=C1C
InChIInChI=1S/C33H32N4O5/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26/h6,11-15,34,38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42)/b23-15-,24-11-,26-13-,28-12-,30-14-
InChIKeyPOTJEWVOMCSKSL-HNTAGEHFSA-N
XLogP4.75
TPSA147.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid (CID 5287891) is 3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid is C=Cc1c(C)/c2[nH]/c1=C\C1=N/C(=C\C3=N/C(=C\C4=C(C)/C(=C/O)C(=N4)/C=2)C(C)=C3CCC(=O)O)C(CCC(=O)O)=C1C.
What is the InChIKey of 3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid?
The InChIKey is POTJEWVOMCSKSL-HNTAGEHFSA-N. The full InChI is InChI=1S/C33H32N4O5/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26/h6,11-15,34,38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42)/b23-15-,24-11-,26-13-,28-12-,30-14-.
What are the key properties of 3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid?
3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid has a molecular weight of 564.64 g/mol, XLogP of 4.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 5287891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).