methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate

C36H44N4O6 — CID 124525670

IUPACmethyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1[C@@H](C)O)=Cc1[nH]c(c(C)c1[C@H](C)O)C=c1[nH]c(c(CCC(=O)OC)c1C)=C2
InChIInChI=1S/C36H44N4O6/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/h13-16,21-22,37-42H,9-12H2,1-8H3/t21-,22+/m0/s1
InChIKeyNCZKVYGGDVUBMH-FCHUYYIVSA-N
MW628.77 g/mol
LogP2.18
Rot. Bonds8

About methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate

methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 124525670) has the molecular formula C36H44N4O6 and a molecular weight of 628.77 g/mol. Its IUPAC name is methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
PubChem CID124525670
Molecular FormulaC36H44N4O6
Molecular Weight628.77 g/mol
Exact Mass628.33
IUPAC Namemethyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1[C@@H](C)O)=Cc1[nH]c(c(C)c1[C@H](C)O)C=c1[nH]c(c(CCC(=O)OC)c1C)=C2
InChIInChI=1S/C36H44N4O6/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/h13-16,21-22,37-42H,9-12H2,1-8H3/t21-,22+/m0/s1
InChIKeyNCZKVYGGDVUBMH-FCHUYYIVSA-N
XLogP2.18
TPSA156.22 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 52.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 56990113
methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-8,13-bis(2-pyridin-1-ium-1-ylethyl)-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 57221166
methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 54011745
methyl 3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 123182289
methyl 3-[8-cyclopropyl-13-ethenyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 91284067
3-[10-[(2S)-2-amino-3-hydroxypropanoyl]-18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54413902
methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoate
CID 91313904
3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-9,21,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 98042569
ethyl 3-[(1Z,4Z,10Z,14Z)-7,12-bis(ethenyl)-18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 6852453
4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one
CID 91552377
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
3-[(1Z,3'R,4Z,10Z,12S,14Z)-18-(2-carboxyethyl)-3,3',8,13,17-pentamethyl-7-[(1R)-1-sulfanylethyl]spiro[21,22,23,24-tetrahydro-13H-porphyrin-12,2'-thiirane]-2-yl]propanoic acid
CID 164513419

Frequently Asked Questions

What is the IUPAC name of methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate (CID 124525670) is methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate is COC(=O)CCc1c2[nH]c(c1C)C=c1[nH]c(c(C)c1[C@@H](C)O)=Cc1[nH]c(c(C)c1[C@H](C)O)C=c1[nH]c(c(CCC(=O)OC)c1C)=C2.
What is the InChIKey of methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?
The InChIKey is NCZKVYGGDVUBMH-FCHUYYIVSA-N. The full InChI is InChI=1S/C36H44N4O6/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/h13-16,21-22,37-42H,9-12H2,1-8H3/t21-,22+/m0/s1.
What are the key properties of methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?
methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 628.77 g/mol, XLogP of 2.18, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 124525670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).