3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid

C33H52N4O5 — CID 133108710

IUPAC3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
SMILESC=CC1=C(C)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C)C5CO)C(C)=C4CCC(=O)O)C(CCC(=O)O)C3C
InChIInChI=1S/C33H52N4O5/c1-6-20-16(2)24-11-25-17(3)21(7-9-32(39)40)29(35-25)14-30-22(8-10-33(41)42)18(4)26(36-30)13-31-23(15-38)19(5)27(37-31)12-28(20)34-24/h6,17,19,21,23-31,34-38H,1,7-15H2,2-5H3,(H,39,40)(H,41,42)
InChIKeyPICGUGZBFCASIL-UHFFFAOYSA-N
MW584.80 g/mol
LogP2.97
Rot. Bonds8

About 3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid

3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid (PubChem CID 133108710) has the molecular formula C33H52N4O5 and a molecular weight of 584.80 g/mol. Its IUPAC name is 3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
PubChem CID133108710
Molecular FormulaC33H52N4O5
Molecular Weight584.80 g/mol
Exact Mass584.39
IUPAC Name3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid
SMILESC=CC1=C(C)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C)C5CO)C(C)=C4CCC(=O)O)C(CCC(=O)O)C3C
InChIInChI=1S/C33H52N4O5/c1-6-20-16(2)24-11-25-17(3)21(7-9-32(39)40)29(35-25)14-30-22(8-10-33(41)42)18(4)26(36-30)13-31-23(15-38)19(5)27(37-31)12-28(20)34-24/h6,17,19,21,23-31,34-38H,1,7-15H2,2-5H3,(H,39,40)(H,41,42)
InChIKeyPICGUGZBFCASIL-UHFFFAOYSA-N
XLogP2.97
TPSA142.95 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 52.97
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)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid (CID 133108710) is 3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid is C=CC1=C(C)C2CC3NC(CC4NC(CC5NC(CC1N2)C(C)C5CO)C(C)=C4CCC(=O)O)C(CCC(=O)O)C3C.
What is the InChIKey of 3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid?
The InChIKey is PICGUGZBFCASIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N4O5/c1-6-20-16(2)24-11-25-17(3)21(7-9-32(39)40)29(35-25)14-30-22(8-10-33(41)42)18(4)26(36-30)13-31-23(15-38)19(5)27(37-31)12-28(20)34-24/h6,17,19,21,23-31,34-38H,1,7-15H2,2-5H3,(H,39,40)(H,41,42).
What are the key properties of 3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid?
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid has a molecular weight of 584.80 g/mol, XLogP of 2.97, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-1,2,3,4,5,6,9,10,11,12,13,14,15,16,19,20,21,22,23,24-icosahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 133108710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).