methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate

C38H42N4O10 — CID 135518819

IUPACmethyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1=C(CC(=O)OC)/C2=C/C3=N/C(=C\C4=C(O)C(C)(C)/C(=C/C5=N/C(=C\C1=N2)C(CCC(=O)OC)=C5CC(=O)OC)N4)C(C)=C3CO
InChIInChI=1S/C38H42N4O10/c1-19-24(18-43)29-16-28-22(12-35(46)51-6)20(8-10-33(44)49-4)26(40-28)15-27-21(9-11-34(45)50-5)23(13-36(47)52-7)30(41-27)17-32-38(2,3)37(48)31(42-32)14-25(19)39-29/h14-17,42-43,48H,8-13,18H2,1-7H3/b25-14-,27-15-,28-16-,32-17-
InChIKeyIQBDIVIRLQHZKB-MQTUPNOTSA-N
MW714.77 g/mol
LogP4.23
Rot. Bonds11

About methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate

methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate (PubChem CID 135518819) has the molecular formula C38H42N4O10 and a molecular weight of 714.77 g/mol. Its IUPAC name is methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate
PubChem CID135518819
Molecular FormulaC38H42N4O10
Molecular Weight714.77 g/mol
Exact Mass714.29
IUPAC Namemethyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1=C(CC(=O)OC)/C2=C/C3=N/C(=C\C4=C(O)C(C)(C)/C(=C/C5=N/C(=C\C1=N2)C(CCC(=O)OC)=C5CC(=O)OC)N4)C(C)=C3CO
InChIInChI=1S/C38H42N4O10/c1-19-24(18-43)29-16-28-22(12-35(46)51-6)20(8-10-33(44)49-4)26(40-28)15-27-21(9-11-34(45)50-5)23(13-36(47)52-7)30(41-27)17-32-38(2,3)37(48)31(42-32)14-25(19)39-29/h14-17,42-43,48H,8-13,18H2,1-7H3/b25-14-,27-15-,28-16-,32-17-
InChIKeyIQBDIVIRLQHZKB-MQTUPNOTSA-N
XLogP4.23
TPSA194.77 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.77
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-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

methyl 3-[13-(2-methoxy-2-oxoethyl)-8,12,17-tris(3-methoxy-3-oxopropyl)-3,7,18-trimethylporphyrin-2-yl]propanoate
CID 163168511
methyl 3-[8-ethenyl-13,18-bis(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-2-yl]propanoate
CID 163121799
methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
CID 135547564
methyl 3-[(8Z)-12-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,13,17-tetramethyl-22H-porphyrin-2-yl]propanoate
CID 135884387
(2S)-2,7,8,12,13,17,18-heptaethyl-21H-porphyrin-2,3-diol
CID 137271343
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-[12-(1-hydroxyethylidene)-3,8,13,17-tetramethyl-18-(3-methylperoxypropyl)-22H-porphyrin-2-yl]propanoate
CID 173467895
methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21-trimethyl-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-undecaen-22-yl]propanoate
CID 136901882
methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate
CID 177458242
3-[(18Z)-8,13-bis(ethenyl)-18-(1-hydroxy-3-methoxy-3-oxopropylidene)-3,7,12,17-tetramethyl-24H-porphyrin-2-yl]propanoic acid
CID 135788821
methyl 3-[(8E)-13-(1-acetyloxy-2,2,2-trifluoroethyl)-8-[(Z)-3-hydroxynon-2-enylidene]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
CID 135600274
methyl 3-[(16Z)-11-ethyl-12,17,21,26-tetramethyl-16-(2,2,2-trifluoro-1-hydroxyethylidene)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13(25),14,17,19,21-undecaen-22-yl]propanoate
CID 177464299

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate (CID 135518819) is methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate is COC(=O)CCC1=C(CC(=O)OC)/C2=C/C3=N/C(=C\C4=C(O)C(C)(C)/C(=C/C5=N/C(=C\C1=N2)C(CCC(=O)OC)=C5CC(=O)OC)N4)C(C)=C3CO.
What is the InChIKey of methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate?
The InChIKey is IQBDIVIRLQHZKB-MQTUPNOTSA-N. The full InChI is InChI=1S/C38H42N4O10/c1-19-24(18-43)29-16-28-22(12-35(46)51-6)20(8-10-33(44)49-4)26(40-28)15-27-21(9-11-34(45)50-5)23(13-36(47)52-7)30(41-27)17-32-38(2,3)37(48)31(42-32)14-25(19)39-29/h14-17,42-43,48H,8-13,18H2,1-7H3/b25-14-,27-15-,28-16-,32-17-.
What are the key properties of methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate?
methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate has a molecular weight of 714.77 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-hydroxy-13-(hydroxymethyl)-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,7,12-trimethyl-22H-porphyrin-2-yl]propanoate is sourced from PubChem (CID 135518819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).