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

C35H40N4O5 — CID 59037510

IUPACmethyl (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
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCO)[C@@H]3C
InChIInChI=1S/C35H40N4O5/c1-9-21-17(3)25-14-27-19(5)23(11-12-40)33(38-27)24(13-31(41)43-7)34-32(35(42)44-8)20(6)28(39-34)16-30-22(10-2)18(4)26(37-30)15-29(21)36-25/h9,14-16,19,23,36-37,40H,1,10-13H2,2-8H3/b25-14-,26-15-,27-14-,28-16-,29-15-,30-16-,33-24-,34-24-/t19-,23-/m0/s1
InChIKeyLXJWSIRUQRWGBB-QIDUWSHBSA-N
MW596.73 g/mol
LogP6.23
Rot. Bonds7

About 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

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 (PubChem CID 59037510) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID59037510
Molecular FormulaC35H40N4O5
Molecular Weight596.73 g/mol
Exact Mass596.30
IUPAC Namemethyl (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
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCO)[C@@H]3C
InChIInChI=1S/C35H40N4O5/c1-9-21-17(3)25-14-27-19(5)23(11-12-40)33(38-27)24(13-31(41)43-7)34-32(35(42)44-8)20(6)28(39-34)16-30-22(10-2)18(4)26(37-30)15-29(21)36-25/h9,14-16,19,23,36-37,40H,1,10-13H2,2-8H3/b25-14-,26-15-,27-14-,28-16-,29-15-,30-16-,33-24-,34-24-/t19-,23-/m0/s1
InChIKeyLXJWSIRUQRWGBB-QIDUWSHBSA-N
XLogP6.23
TPSA130.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
(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)-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
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
(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
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
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
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
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
3-[8,13-diethyl-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152763753

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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@@H](CCO)[C@@H]3C.
What is the InChIKey of 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?
The InChIKey is LXJWSIRUQRWGBB-QIDUWSHBSA-N. The full InChI is InChI=1S/C35H40N4O5/c1-9-21-17(3)25-14-27-19(5)23(11-12-40)33(38-27)24(13-31(41)43-7)34-32(35(42)44-8)20(6)28(39-34)16-30-22(10-2)18(4)26(37-30)15-29(21)36-25/h9,14-16,19,23,36-37,40H,1,10-13H2,2-8H3/b25-14-,26-15-,27-14-,28-16-,29-15-,30-16-,33-24-,34-24-/t19-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 596.73 g/mol, XLogP of 6.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59037510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).