methyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate

C48H54N4O16 — CID 137321688

IUPACmethyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1=C(CC(=O)OC)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)OC)c5CC(=O)OC)c(CC(=O)OC)c4CCC(=O)OC)C(CCC(=O)OC)=C3CC(=O)OC
InChIInChI=1S/C48H54N4O16/c1-61-41(53)13-9-25-29(17-45(57)65-5)37-23-38-31(19-47(59)67-7)27(11-15-43(55)63-3)35(51-38)22-36-28(12-16-44(56)64-4)32(20-48(60)68-8)40(52-36)24-39-30(18-46(58)66-6)26(10-14-42(54)62-2)34(50-39)21-33(25)49-37/h21-24,49,51H,9-20H2,1-8H3/b33-21-,34-21-,35-22-,36-22-,37-23-,38-23-,39-24-,40-24-
InChIKeyUCPMGCPHKUIWJM-QAOILRMHSA-N
MW942.97 g/mol
LogP4.81
Rot. Bonds20

About methyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate

methyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate (PubChem CID 137321688) has the molecular formula C48H54N4O16 and a molecular weight of 942.97 g/mol. Its IUPAC name is methyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate
PubChem CID137321688
Molecular FormulaC48H54N4O16
Molecular Weight942.97 g/mol
Exact Mass942.35
IUPAC Namemethyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate
SMILESCOC(=O)CCC1=C(CC(=O)OC)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)OC)c5CC(=O)OC)c(CC(=O)OC)c4CCC(=O)OC)C(CCC(=O)OC)=C3CC(=O)OC
InChIInChI=1S/C48H54N4O16/c1-61-41(53)13-9-25-29(17-45(57)65-5)37-23-38-31(19-47(59)67-7)27(11-15-43(55)63-3)35(51-38)22-36-28(12-16-44(56)64-4)32(20-48(60)68-8)40(52-36)24-39-30(18-46(58)66-6)26(10-14-42(54)62-2)34(50-39)21-33(25)49-37/h21-24,49,51H,9-20H2,1-8H3/b33-21-,34-21-,35-22-,36-22-,37-23-,38-23-,39-24-,40-24-
InChIKeyUCPMGCPHKUIWJM-QAOILRMHSA-N
XLogP4.81
TPSA267.76 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.97
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate (CID 137321688) is methyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate is COC(=O)CCC1=C(CC(=O)OC)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CCC(=O)OC)c5CC(=O)OC)c(CC(=O)OC)c4CCC(=O)OC)C(CCC(=O)OC)=C3CC(=O)OC.
What is the InChIKey of methyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate?
The InChIKey is UCPMGCPHKUIWJM-QAOILRMHSA-N. The full InChI is InChI=1S/C48H54N4O16/c1-61-41(53)13-9-25-29(17-45(57)65-5)37-23-38-31(19-47(59)67-7)27(11-15-43(55)63-3)35(51-38)22-36-28(12-16-44(56)64-4)32(20-48(60)68-8)40(52-36)24-39-30(18-46(58)66-6)26(10-14-42(54)62-2)34(50-39)21-33(25)49-37/h21-24,49,51H,9-20H2,1-8H3/b33-21-,34-21-,35-22-,36-22-,37-23-,38-23-,39-24-,40-24-.
What are the key properties of methyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate?
methyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate has a molecular weight of 942.97 g/mol, XLogP of 4.81, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,7,13,17-tetrakis(2-methoxy-2-oxoethyl)-8,12,18-tris(3-methoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 137321688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).