(17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid

C54H72N4O7 — CID 177474750

About (17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid

(17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid (PubChem CID 177474750) has the molecular formula C54H72N4O7 and a molecular weight of 889.19 g/mol. Its IUPAC name is (17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid.

Molecular Properties

• Compound Name: (17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid
• PubChem CID: 177474750
• Molecular Formula: C54H72N4O7
• Molecular Weight: 889.19 g/mol
• Exact Mass: 888.54
• IUPAC Name: (17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\N=C(/C(=C(/O)C(=O)O)C3=N/C(=C\C4=N/C(=C\2)C(C)=C4CC)C(C)=C3C(=O)O)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C
• InChI: InChI=1S/C54H72N4O7/c1-12-38-34(8)41-27-43-36(10)40(23-24-47(59)65-26-25-33(7)22-16-21-32(6)20-15-19-31(5)18-14-17-30(3)4)50(57-43)49(52(60)54(63)64)51-48(53(61)62)37(11)44(58-51)29-46-39(13-2)35(9)42(56-46)28-45(38)55-41/h12,25,27-32,36,40,55,60H,1,13-24,26H2,2-11H3,(H,61,62)(H,63,64)/b33-25+,42-28-,43-27-,44-29-,52-49-/t31-,32-,36+,40+/m1/s1
• InChIKey: YWZMMRJEINTWAQ-DHJHRTKCSA-N
• XLogP: 12.89
• TPSA: 174.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.19
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid?

The IUPAC name of (17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid (CID 177474750) is (17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid.

What is the SMILES notation for (17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid?

The canonical SMILES for (17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid is C=Cc1c2[nH]c(c1C)/C=C1\N=C(/C(=C(/O)C(=O)O)C3=N/C(=C\C4=N/C(=C\2)C(C)=C4CC)C(C)=C3C(=O)O)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]1C.

What is the InChIKey of (17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid?

The InChIKey is YWZMMRJEINTWAQ-DHJHRTKCSA-N. The full InChI is InChI=1S/C54H72N4O7/c1-12-38-34(8)41-27-43-36(10)40(23-24-47(59)65-26-25-33(7)22-16-21-32(6)20-15-19-31(5)18-14-17-30(3)4)50(57-43)49(52(60)54(63)64)51-48(53(61)62)37(11)44(58-51)29-46-39(13-2)35(9)42(56-46)28-45(38)55-41/h12,25,27-32,36,40,55,60H,1,13-24,26H2,2-11H3,(H,61,62)(H,63,64)/b33-25+,42-28-,43-27-,44-29-,52-49-/t31-,32-,36+,40+/m1/s1.

What are the key properties of (17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid?

(17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid has a molecular weight of 889.19 g/mol, XLogP of 12.89, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (17S,18S,20Z)-20-[carboxy(hydroxy)methylidene]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-18,23-dihydro-17H-porphyrin-2-carboxylic acid is sourced from PubChem (CID 177474750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).