methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate

C36H40N4O4 — CID 135979808

About methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate

methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate (PubChem CID 135979808) has the molecular formula C36H40N4O4 and a molecular weight of 592.74 g/mol. Its IUPAC name is methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate
• PubChem CID: 135979808
• Molecular Formula: C36H40N4O4
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.30
• IUPAC Name: methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)/C(=C(\O)CC(=O)OC)C(=N3)/C=C3\N/C(=C\2)[C@@H](C)[C@@H]3CCC(C)=O)C(CC)=C1C
• InChI: InChI=1S/C36H40N4O4/c1-9-23-19(4)26-13-27-21(6)25(12-11-18(3)41)32(39-27)16-33-36(34(42)17-35(43)44-8)22(7)29(40-33)15-31-24(10-2)20(5)28(38-31)14-30(23)37-26/h9,13-16,21,25,39,42H,1,10-12,17H2,2-8H3/b27-13-,30-14-,31-15-,32-16-,36-34+/t21-,25-/m0/s1
• InChIKey: DOEPVTLVZDIOLX-LPCJLZBGSA-N
• XLogP: 7.00
• TPSA: 112.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate?

The IUPAC name of methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate (CID 135979808) is methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate.

What is the SMILES notation for methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate?

The canonical SMILES for methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)/C(=C(\O)CC(=O)OC)C(=N3)/C=C3\N/C(=C\2)[C@@H](C)[C@@H]3CCC(C)=O)C(CC)=C1C.

What is the InChIKey of methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate?

The InChIKey is DOEPVTLVZDIOLX-LPCJLZBGSA-N. The full InChI is InChI=1S/C36H40N4O4/c1-9-23-19(4)26-13-27-21(6)25(12-11-18(3)41)32(39-27)16-33-36(34(42)17-35(43)44-8)22(7)29(40-33)15-31-24(10-2)20(5)28(38-31)14-30(23)37-26/h9,13-16,21,25,39,42H,1,10-12,17H2,2-8H3/b27-13-,30-14-,31-15-,32-16-,36-34+/t21-,25-/m0/s1.

What are the key properties of methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate?

methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate has a molecular weight of 592.74 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3E)-3-[(17S,18S)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-18,24-dihydro-17H-porphyrin-2-ylidene]-3-hydroxypropanoate is sourced from PubChem (CID 135979808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).