methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate

C36H38N4O6 — CID 135421865

IUPACmethyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1=C(C)/C2=C/C3=N/C(=C\c4[nH]c(/c(=C(/C)O)c4C)=C\C4=N/C(=C\C1=N2)C(CCC(=O)OC)=C4C)C(C(C)=O)=C3C
InChIInChI=1S/C36H38N4O6/c1-17-23(9-11-33(43)45-7)29-16-30-24(10-12-34(44)46-8)18(2)26(38-30)14-31-36(22(6)42)20(4)28(40-31)15-32-35(21(5)41)19(3)27(39-32)13-25(17)37-29/h13-16,40,42H,9-12H2,1-8H3/b25-13-,30-16-,31-14-,32-15-,36-22-
InChIKeyOBXOKWVEHMQDLZ-JUUFJCPRSA-N
MW622.72 g/mol
LogP4.72
Rot. Bonds7

About methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate

methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate (PubChem CID 135421865) has the molecular formula C36H38N4O6 and a molecular weight of 622.72 g/mol. Its IUPAC name is methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate
PubChem CID135421865
Molecular FormulaC36H38N4O6
Molecular Weight622.72 g/mol
Exact Mass622.28
IUPAC Namemethyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1=C(C)/C2=C/C3=N/C(=C\c4[nH]c(/c(=C(/C)O)c4C)=C\C4=N/C(=C\C1=N2)C(CCC(=O)OC)=C4C)C(C(C)=O)=C3C
InChIInChI=1S/C36H38N4O6/c1-17-23(9-11-33(43)45-7)29-16-30-24(10-12-34(44)46-8)18(2)26(38-30)14-31-36(22(6)42)20(4)28(40-31)15-32-35(21(5)41)19(3)27(39-32)13-25(17)37-29/h13-16,40,42H,9-12H2,1-8H3/b25-13-,30-16-,31-14-,32-15-,36-22-
InChIKeyOBXOKWVEHMQDLZ-JUUFJCPRSA-N
XLogP4.72
TPSA142.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.72
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate (CID 135421865) is methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate is COC(=O)CCC1=C(C)/C2=C/C3=N/C(=C\c4[nH]c(/c(=C(/C)O)c4C)=C\C4=N/C(=C\C1=N2)C(CCC(=O)OC)=C4C)C(C(C)=O)=C3C.
What is the InChIKey of methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate?
The InChIKey is OBXOKWVEHMQDLZ-JUUFJCPRSA-N. The full InChI is InChI=1S/C36H38N4O6/c1-17-23(9-11-33(43)45-7)29-16-30-24(10-12-34(44)46-8)18(2)26(38-30)14-31-36(22(6)42)20(4)28(40-31)15-32-35(21(5)41)19(3)27(39-32)13-25(17)37-29/h13-16,40,42H,9-12H2,1-8H3/b25-13-,30-16-,31-14-,32-15-,36-22-.
What are the key properties of methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate?
methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate has a molecular weight of 622.72 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(13Z)-8-acetyl-13-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-23H-porphyrin-2-yl]propanoate is sourced from PubChem (CID 135421865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).