3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid

C36H40N4O7 — CID 173375040

IUPAC3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid
SMILESCC(O)=C1C2=N/C(=C\c3[nH]c(c(CCC(=O)O)c3C)/C=C3\N=C(/C=C4\N=C1C(C(C)O)=C4C)C(C)=C3CCC(=O)O)C(C(C)O)=C2C
InChIInChI=1S/C36H40N4O7/c1-15-22(8-10-30(44)45)27-14-28-23(9-11-31(46)47)16(2)25(38-28)13-29-32(19(5)41)18(4)35(40-29)34(21(7)43)36-33(20(6)42)17(3)26(39-36)12-24(15)37-27/h12-14,19-20,38,41-43H,8-11H2,1-7H3,(H,44,45)(H,46,47)/b26-12-,27-14-,29-13-,34-21?
InChIKeyACNISBHDPUWOKA-KCAFNALSSA-N
MW640.74 g/mol
LogP5.69
Rot. Bonds8

About 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid (PubChem CID 173375040) has the molecular formula C36H40N4O7 and a molecular weight of 640.74 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid
PubChem CID173375040
Molecular FormulaC36H40N4O7
Molecular Weight640.74 g/mol
Exact Mass640.29
IUPAC Name3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid
SMILESCC(O)=C1C2=N/C(=C\c3[nH]c(c(CCC(=O)O)c3C)/C=C3\N=C(/C=C4\N=C1C(C(C)O)=C4C)C(C)=C3CCC(=O)O)C(C(C)O)=C2C
InChIInChI=1S/C36H40N4O7/c1-15-22(8-10-30(44)45)27-14-28-23(9-11-31(46)47)16(2)25(38-28)13-29-32(19(5)41)18(4)35(40-29)34(21(7)43)36-33(20(6)42)17(3)26(39-36)12-24(15)37-27/h12-14,19-20,38,41-43H,8-11H2,1-7H3,(H,44,45)(H,46,47)/b26-12-,27-14-,29-13-,34-21?
InChIKeyACNISBHDPUWOKA-KCAFNALSSA-N
XLogP5.69
TPSA188.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 55.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid (CID 173375040) is 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid is CC(O)=C1C2=N/C(=C\c3[nH]c(c(CCC(=O)O)c3C)/C=C3\N=C(/C=C4\N=C1C(C(C)O)=C4C)C(C)=C3CCC(=O)O)C(C(C)O)=C2C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid?
The InChIKey is ACNISBHDPUWOKA-KCAFNALSSA-N. The full InChI is InChI=1S/C36H40N4O7/c1-15-22(8-10-30(44)45)27-14-28-23(9-11-31(46)47)16(2)25(38-28)13-29-32(19(5)41)18(4)35(40-29)34(21(7)43)36-33(20(6)42)17(3)26(39-36)12-24(15)37-27/h12-14,19-20,38,41-43H,8-11H2,1-7H3,(H,44,45)(H,46,47)/b26-12-,27-14-,29-13-,34-21?.
What are the key properties of 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid has a molecular weight of 640.74 g/mol, XLogP of 5.69, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-10-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-21H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 173375040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).