methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate

C40H43F3N4O10 — CID 10629137

IUPACmethyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate
SMILESCOC(=O)CCc1c(CC(=O)OC)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5CC(=O)OC)C(C)(C)C4OC(=O)C(F)(F)F)C(C)=C3C
InChIInChI=1S/C40H43F3N4O10/c1-19-20(2)26-16-31-37(57-38(52)40(41,42)43)39(3,4)32(47-31)18-30-24(14-36(51)56-8)22(10-12-34(49)54-6)28(46-30)17-27-21(9-11-33(48)53-5)23(13-35(50)55-7)29(45-27)15-25(19)44-26/h15-18,37,45-46H,9-14H2,1-8H3/b25-15-,26-16-,27-17-,28-17-,29-15-,30-18-,31-16-,32-18-
InChIKeyYLLLPUHNWOIIBY-VAMWZJOISA-N
MW796.80 g/mol
LogP6.03
Rot. Bonds11

About methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate

methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate (PubChem CID 10629137) has the molecular formula C40H43F3N4O10 and a molecular weight of 796.80 g/mol. Its IUPAC name is methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate
PubChem CID10629137
Molecular FormulaC40H43F3N4O10
Molecular Weight796.80 g/mol
Exact Mass796.29
IUPAC Namemethyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate
SMILESCOC(=O)CCc1c(CC(=O)OC)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5CC(=O)OC)C(C)(C)C4OC(=O)C(F)(F)F)C(C)=C3C
InChIInChI=1S/C40H43F3N4O10/c1-19-20(2)26-16-31-37(57-38(52)40(41,42)43)39(3,4)32(47-31)18-30-24(14-36(51)56-8)22(10-12-34(49)54-6)28(46-30)17-27-21(9-11-33(48)53-5)23(13-35(50)55-7)29(45-27)15-25(19)44-26/h15-18,37,45-46H,9-14H2,1-8H3/b25-15-,26-16-,27-17-,28-17-,29-15-,30-18-,31-16-,32-18-
InChIKeyYLLLPUHNWOIIBY-VAMWZJOISA-N
XLogP6.03
TPSA188.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.80
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate with MolForge

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Related Compounds

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
2-[8-(carboxymethyl)-3,7,12,17-tetrakis(3-methoxy-3-oxopropyl)-13,18-dimethyl-21,22-dihydroporphyrin-2-yl]acetic acid
CID 101074035
methyl 3-[12-hydroxy-13-methoxy-3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-8,8,12,13-tetramethyl-7-oxo-21,24-dihydroporphyrin-2-yl]propanoate
CID 10795494
methyl 3-[7,12-diethyl-3-(3-methoxy-3-oxopropyl)-8,13,17,18-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 164679333
methyl 3-[13,17-diethyl-8-(3-methoxy-3-oxopropyl)-3,7,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 11801640
methyl 11-[18-(11-methoxy-11-oxoundecyl)-3,7,8,10,13,13,17-heptamethyl-21,24-dihydro-12H-porphyrin-2-yl]undecanoate
CID 11657888
methyl 3-[7-(2-chloroethyl)-17-ethyl-13-(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethyl-23,24-dihydroporphyrin-2-yl]propanoate
CID 46222717
methyl 2-[18-(2-methoxy-2-oxoethyl)-3,7,8,12,13,17-hexamethyl-10-(4-methylphenyl)-21,24-dihydroporphyrin-2-yl]acetate
CID 10652224
3-[8,12,17-tris(2-carboxyethyl)-7,13,18-tris(carboxymethyl)-3-methyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 14747314
methyl 3-[17-cyano-8,12-bis(3-methoxy-3-oxopropyl)-3,7,13-trimethyl-21,24-dihydroporphyrin-2-yl]propanoate
CID 23258165
methyl 3-[8,13-bis(1-cyclohexyloxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 22213623
(19R,20R,21R)-5-ethenyl-20-methoxycarbonyl-10,14-bis(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13(26),14,16,18(25),23-undecaene-21-carboxylic acid
CID 177427266

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate (CID 10629137) is methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate is COC(=O)CCc1c(CC(=O)OC)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(CCC(=O)OC)c5CC(=O)OC)C(C)(C)C4OC(=O)C(F)(F)F)C(C)=C3C.
What is the InChIKey of methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate?
The InChIKey is YLLLPUHNWOIIBY-VAMWZJOISA-N. The full InChI is InChI=1S/C40H43F3N4O10/c1-19-20(2)26-16-31-37(57-38(52)40(41,42)43)39(3,4)32(47-31)18-30-24(14-36(51)56-8)22(10-12-34(49)54-6)28(46-30)17-27-21(9-11-33(48)53-5)23(13-35(50)55-7)29(45-27)15-25(19)44-26/h15-18,37,45-46H,9-14H2,1-8H3/b25-15-,26-16-,27-17-,28-17-,29-15-,30-18-,31-16-,32-18-.
What are the key properties of methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate?
methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate has a molecular weight of 796.80 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,13,13-tetramethyl-12-(2,2,2-trifluoroacetyl)oxy-21,24-dihydro-12H-porphyrin-2-yl]propanoate is sourced from PubChem (CID 10629137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).