methyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate

C44H47N5O9Se — CID 135437254

IUPACmethyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate
SMILESCCc1c2[nH]c(c1C)/C=C1\N=C(C(C)=C1CC[Se]c1ccccc1[N+](=O)[O-])/C(=C/O)C1=N/C(=C(/CC(=O)OC)C3=N/C(=C\2)C(C)=C3C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]1C
InChIInChI=1S/C44H47N5O9Se/c1-9-26-22(2)31-19-34-27(16-17-59-36-13-11-10-12-35(36)49(54)55)23(3)40(47-34)30(21-50)41-24(4)28(14-15-37(51)56-6)42(48-41)29(18-38(52)57-7)43-39(44(53)58-8)25(5)32(46-43)20-33(26)45-31/h10-13,19-21,24,28,45,50H,9,14-18H2,1-8H3/b30-21-,32-20-,34-19-,42-29-/t24-,28-/m0/s1
InChIKeyHNLPRBJWSFJTGC-XCCDSPRGSA-N
MW868.85 g/mol
LogP6.96
Rot. Bonds12

About methyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate

methyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate (PubChem CID 135437254) has the molecular formula C44H47N5O9Se and a molecular weight of 868.85 g/mol. Its IUPAC name is methyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate.

Molecular Properties

Compound Namemethyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate
PubChem CID135437254
Molecular FormulaC44H47N5O9Se
Molecular Weight868.85 g/mol
Exact Mass869.25
IUPAC Namemethyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate
SMILESCCc1c2[nH]c(c1C)/C=C1\N=C(C(C)=C1CC[Se]c1ccccc1[N+](=O)[O-])/C(=C/O)C1=N/C(=C(/CC(=O)OC)C3=N/C(=C\2)C(C)=C3C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]1C
InChIInChI=1S/C44H47N5O9Se/c1-9-26-22(2)31-19-34-27(16-17-59-36-13-11-10-12-35(36)49(54)55)23(3)40(47-34)30(21-50)41-24(4)28(14-15-37(51)56-6)42(48-41)29(18-38(52)57-7)43-39(44(53)58-8)25(5)32(46-43)20-33(26)45-31/h10-13,19-21,24,28,45,50H,9,14-18H2,1-8H3/b30-21-,32-20-,34-19-,42-29-/t24-,28-/m0/s1
InChIKeyHNLPRBJWSFJTGC-XCCDSPRGSA-N
XLogP6.96
TPSA195.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.85
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate with MolForge

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Related Compounds

methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
CID 135405154
methyl 3-[(2S,3S)-13-ethyl-8-(hydroxymethylidene)-3,7,12,17,20-pentamethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoate
CID 174068039
3-[18-[2-(2-acetyloxyethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid
CID 152764643
3-[18-[2-(2-aminoethoxy)ethylcarbamoyl]-13-ethyl-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid
CID 152764652
methyl (16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaene-3-carboxylate
CID 177472464
3-[13-ethyl-18-[(8-hydroxy-3,6-dioxooctyl)carbamoyl]-8-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-3,21-dihydro-2H-porphyrin-2-yl]propanoic acid
CID 152765252
methyl 3-[(16E,21S,22S)-11-ethyl-16-(hydroxymethylidene)-12,17,21,26-tetramethyl-4-(18O)oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),17,19-decaen-22-yl]propanoate
CID 177463911
methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate
CID 10580588
methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
CID 136717525
3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 90941821
[4-(13,17-dibutyl-2,8-diethyl-3,7,12,18-tetramethyl-23H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-ylidene]methanol
CID 137283963
methyl 2-(2-nitrophenyl)acetate
CID 520464

Frequently Asked Questions

What is the IUPAC name of methyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate?
The IUPAC name of methyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate (CID 135437254) is methyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate.
What is the SMILES notation for methyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate?
The canonical SMILES for methyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate is CCc1c2[nH]c(c1C)/C=C1\N=C(C(C)=C1CC[Se]c1ccccc1[N+](=O)[O-])/C(=C/O)C1=N/C(=C(/CC(=O)OC)C3=N/C(=C\2)C(C)=C3C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]1C.
What is the InChIKey of methyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate?
The InChIKey is HNLPRBJWSFJTGC-XCCDSPRGSA-N. The full InChI is InChI=1S/C44H47N5O9Se/c1-9-26-22(2)31-19-34-27(16-17-59-36-13-11-10-12-35(36)49(54)55)23(3)40(47-34)30(21-50)41-24(4)28(14-15-37(51)56-6)42(48-41)29(18-38(52)57-7)43-39(44(53)58-8)25(5)32(46-43)20-33(26)45-31/h10-13,19-21,24,28,45,50H,9,14-18H2,1-8H3/b30-21-,32-20-,34-19-,42-29-/t24-,28-/m0/s1.
What are the key properties of methyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate?
methyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate has a molecular weight of 868.85 g/mol, XLogP of 6.96, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15E,17S,18S)-7-ethyl-15-(hydroxymethylidene)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[2-(2-nitrophenyl)selanylethyl]-18,22-dihydro-17H-porphyrin-2-carboxylate is sourced from PubChem (CID 135437254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).