methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate

C37H40N4O6 — CID 154658401

IUPACmethyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)/C(=C/CC(=O)OC)[C@@H]3C
InChIInChI=1S/C37H40N4O6/c1-10-22-18(3)26-15-28-20(5)24(12-13-32(42)45-7)35(40-28)25(14-33(43)46-8)36-34(37(44)47-9)21(6)29(41-36)17-31-23(11-2)19(4)27(39-31)16-30(22)38-26/h10,12,15-17,20,38-39H,1,11,13-14H2,2-9H3/b24-12+,26-15-,27-16-,28-15-,29-17-,30-16-,31-17-,35-25-,36-25-/t20-/m0/s1
InChIKeyRUTOKFVUCGRVCF-RFFQEEPWSA-N
MW636.75 g/mol
LogP6.71
Rot. Bonds7

About methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate

methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate (PubChem CID 154658401) has the molecular formula C37H40N4O6 and a molecular weight of 636.75 g/mol. Its IUPAC name is methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate.

Molecular Properties

Compound Namemethyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate
PubChem CID154658401
Molecular FormulaC37H40N4O6
Molecular Weight636.75 g/mol
Exact Mass636.29
IUPAC Namemethyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)/C(=C/CC(=O)OC)[C@@H]3C
InChIInChI=1S/C37H40N4O6/c1-10-22-18(3)26-15-28-20(5)24(12-13-32(42)45-7)35(40-28)25(14-33(43)46-8)36-34(37(44)47-9)21(6)29(41-36)17-31-23(11-2)19(4)27(39-31)16-30(22)38-26/h10,12,15-17,20,38-39H,1,11,13-14H2,2-9H3/b24-12+,26-15-,27-16-,28-15-,29-17-,30-16-,31-17-,35-25-,36-25-/t20-/m0/s1
InChIKeyRUTOKFVUCGRVCF-RFFQEEPWSA-N
XLogP6.71
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate with MolForge

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Related Compounds

methyl (17S,18S)-12-ethenyl-7-ethyl-18-(2-hydroxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 59037510
methyl 7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 14843735
(17S,18S)-12-ethenyl-7-ethyl-18-(3-formyloxypropyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 159420376
methyl (17S,18S)-12-ethenyl-7-ethyl-20-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648589
methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648599
methyl (17S,18S)-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-12-[(E)-2-pyridin-4-ylethenyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 118727841
(2S)-2-[3-[(2S,3S)-20-[2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid
CID 132557850
methyl (2S,3S)-17-ethenyl-12-ethyl-7-(ethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-carboxylate
CID 10722762
methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 146640524
methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 122225095
2-(dimethylamino)ethyl (17S,18S)-20-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-18-[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 102397315
ditert-butyl (2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioate
CID 56647461

Frequently Asked Questions

What is the IUPAC name of methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate?
The IUPAC name of methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate (CID 154658401) is methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate.
What is the SMILES notation for methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate?
The canonical SMILES for methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate is C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)/C(=C/CC(=O)OC)[C@@H]3C.
What is the InChIKey of methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate?
The InChIKey is RUTOKFVUCGRVCF-RFFQEEPWSA-N. The full InChI is InChI=1S/C37H40N4O6/c1-10-22-18(3)26-15-28-20(5)24(12-13-32(42)45-7)35(40-28)25(14-33(43)46-8)36-34(37(44)47-9)21(6)29(41-36)17-31-23(11-2)19(4)27(39-31)16-30(22)38-26/h10,12,15-17,20,38-39H,1,11,13-14H2,2-9H3/b24-12+,26-15-,27-16-,28-15-,29-17-,30-16-,31-17-,35-25-,36-25-/t20-/m0/s1.
What are the key properties of methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate?
methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate has a molecular weight of 636.75 g/mol, XLogP of 6.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (17S,18E)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropylidene)-3,8,13,17-tetramethyl-22,23-dihydro-17H-porphyrin-2-carboxylate is sourced from PubChem (CID 154658401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).