methyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate

C37H40N4O7 — CID 135753474

IUPACmethyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate
SMILESC=Cc1c2[nH]c(c1C)/C=C1\N=C(/C(=C(\O)C(=O)OC)C3=N/C(=C\C4=N/C(=C\2)C(C)=C4CC)C(C)=C3C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]1C
InChIInChI=1S/C37H40N4O7/c1-10-21-17(3)24-14-26-19(5)23(12-13-30(42)46-7)33(40-26)32(35(43)37(45)48-9)34-31(36(44)47-8)20(6)27(41-34)16-29-22(11-2)18(4)25(39-29)15-28(21)38-24/h10,14-16,19,23,38,43H,1,11-13H2,2-9H3/b25-15-,26-14-,27-16-,35-32+/t19-,23-/m0/s1
InChIKeyJFWYEQUNUKZWTB-IPCMOZADSA-N
MW652.75 g/mol
LogP6.32
Rot. Bonds7

About methyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate

methyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate (PubChem CID 135753474) has the molecular formula C37H40N4O7 and a molecular weight of 652.75 g/mol. Its IUPAC name is methyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate.

Molecular Properties

Compound Namemethyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate
PubChem CID135753474
Molecular FormulaC37H40N4O7
Molecular Weight652.75 g/mol
Exact Mass652.29
IUPAC Namemethyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate
SMILESC=Cc1c2[nH]c(c1C)/C=C1\N=C(/C(=C(\O)C(=O)OC)C3=N/C(=C\C4=N/C(=C\2)C(C)=C4CC)C(C)=C3C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]1C
InChIInChI=1S/C37H40N4O7/c1-10-21-17(3)24-14-26-19(5)23(12-13-30(42)46-7)33(40-26)32(35(43)37(45)48-9)34-31(36(44)47-8)20(6)27(41-34)16-29-22(11-2)18(4)25(39-29)15-28(21)38-24/h10,14-16,19,23,38,43H,1,11-13H2,2-9H3/b25-15-,26-14-,27-16-,35-32+/t19-,23-/m0/s1
InChIKeyJFWYEQUNUKZWTB-IPCMOZADSA-N
XLogP6.32
TPSA152.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate?
The IUPAC name of methyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate (CID 135753474) is methyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate.
What is the SMILES notation for methyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate?
The canonical SMILES for methyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate is C=Cc1c2[nH]c(c1C)/C=C1\N=C(/C(=C(\O)C(=O)OC)C3=N/C(=C\C4=N/C(=C\2)C(C)=C4CC)C(C)=C3C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]1C.
What is the InChIKey of methyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate?
The InChIKey is JFWYEQUNUKZWTB-IPCMOZADSA-N. The full InChI is InChI=1S/C37H40N4O7/c1-10-21-17(3)24-14-26-19(5)23(12-13-30(42)46-7)33(40-26)32(35(43)37(45)48-9)34-31(36(44)47-8)20(6)27(41-34)16-29-22(11-2)18(4)25(39-29)15-28(21)38-24/h10,14-16,19,23,38,43H,1,11-13H2,2-9H3/b25-15-,26-14-,27-16-,35-32+/t19-,23-/m0/s1.
What are the key properties of methyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate?
methyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate has a molecular weight of 652.75 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (17S,18S,20E)-12-ethenyl-7-ethyl-20-(1-hydroxy-2-methoxy-2-oxoethylidene)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-18,23-dihydro-17H-porphyrin-2-carboxylate is sourced from PubChem (CID 135753474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).