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

C42H45N5O6 — CID 118727841

IUPACmethyl (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
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3/C=C/c1ccncc1
InChIInChI=1S/C42H45N5O6/c1-9-27-22(2)32-20-36-28(11-10-26-14-16-43-17-15-26)23(3)31(45-36)19-33-24(4)29(12-13-37(48)51-6)40(46-33)30(18-38(49)52-7)41-39(42(50)53-8)25(5)34(47-41)21-35(27)44-32/h10-11,14-17,19-21,24,29,44-45H,9,12-13,18H2,1-8H3/b11-10+,31-19-,32-20-,33-19-,34-21-,35-21-,36-20-,40-30-,41-30-/t24-,29-/m0/s1
InChIKeyCMYSBNFKWONEEV-BYKCGYNKSA-N
MW715.85 g/mol
LogP7.72
Rot. Bonds9

About 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

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 (PubChem CID 118727841) has the molecular formula C42H45N5O6 and a molecular weight of 715.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID118727841
Molecular FormulaC42H45N5O6
Molecular Weight715.85 g/mol
Exact Mass715.34
IUPAC Namemethyl (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
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3/C=C/c1ccncc1
InChIInChI=1S/C42H45N5O6/c1-9-27-22(2)32-20-36-28(11-10-26-14-16-43-17-15-26)23(3)31(45-36)19-33-24(4)29(12-13-37(48)51-6)40(46-33)30(18-38(49)52-7)41-39(42(50)53-8)25(5)34(47-41)21-35(27)44-32/h10-11,14-17,19-21,24,29,44-45H,9,12-13,18H2,1-8H3/b11-10+,31-19-,32-20-,33-19-,34-21-,35-21-,36-20-,40-30-,41-30-/t24-,29-/m0/s1
InChIKeyCMYSBNFKWONEEV-BYKCGYNKSA-N
XLogP7.72
TPSA149.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.85
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3/C=C/c1ccncc1.
What is the InChIKey of 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?
The InChIKey is CMYSBNFKWONEEV-BYKCGYNKSA-N. The full InChI is InChI=1S/C42H45N5O6/c1-9-27-22(2)32-20-36-28(11-10-26-14-16-43-17-15-26)23(3)31(45-36)19-33-24(4)29(12-13-37(48)51-6)40(46-33)30(18-38(49)52-7)41-39(42(50)53-8)25(5)34(47-41)21-35(27)44-32/h10-11,14-17,19-21,24,29,44-45H,9,12-13,18H2,1-8H3/b11-10+,31-19-,32-20-,33-19-,34-21-,35-21-,36-20-,40-30-,41-30-/t24-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 715.85 g/mol, XLogP of 7.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118727841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).