magnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate

C36H40MgN4O6-2 — CID 172654940

IUPACmagnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate
SMILESCC[C@H]1/C2=C/c3[n-]c4c(c3C)=C(O)[C@H](C(=O)OC)C=4[C@@H]3[N-]/C(=C\c4[n-]c(c(C(C)=O)c4C)/C=C(\[N-]2)[C@@H]1C)[C@@H](C)[C@@H]3CCC(=O)OC.[Mg+2]
InChIInChI=1S/C36H41N4O6.Mg/c1-9-20-15(2)22-14-27-29(19(6)41)17(4)24(38-27)12-23-16(3)21(10-11-28(42)45-7)33(39-23)31-32(36(44)46-8)35(43)30-18(5)25(40-34(30)31)13-26(20)37-22;/h12-16,20-21,32-33H,9-11H2,1-8H3,(H2-,37,38,41,43);/q-3;+2/p-1/b23-12-,26-13-;/t15-,16+,20-,21+,32-,33-;/m1./s1
InChIKeyRJMUNMUBNSTHOU-ODHNMSMFSA-M
MW649.04 g/mol
LogP4.41
Rot. Bonds6

About magnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate

magnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate (PubChem CID 172654940) has the molecular formula C36H40MgN4O6-2 and a molecular weight of 649.04 g/mol. Its IUPAC name is magnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate.

Molecular Properties

Compound Namemagnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate
PubChem CID172654940
Molecular FormulaC36H40MgN4O6-2
Molecular Weight649.04 g/mol
Exact Mass648.28
IUPAC Namemagnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate
SMILESCC[C@H]1/C2=C/c3[n-]c4c(c3C)=C(O)[C@H](C(=O)OC)C=4[C@@H]3[N-]/C(=C\c4[n-]c(c(C(C)=O)c4C)/C=C(\[N-]2)[C@@H]1C)[C@@H](C)[C@@H]3CCC(=O)OC.[Mg+2]
InChIInChI=1S/C36H41N4O6.Mg/c1-9-20-15(2)22-14-27-29(19(6)41)17(4)24(38-27)12-23-16(3)21(10-11-28(42)45-7)33(39-23)31-32(36(44)46-8)35(43)30-18(5)25(40-34(30)31)13-26(20)37-22;/h12-16,20-21,32-33H,9-11H2,1-8H3,(H2-,37,38,41,43);/q-3;+2/p-1/b23-12-,26-13-;/t15-,16+,20-,21+,32-,33-;/m1./s1
InChIKeyRJMUNMUBNSTHOU-ODHNMSMFSA-M
XLogP4.41
TPSA146.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.04
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze magnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate?
The IUPAC name of magnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate (CID 172654940) is magnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate.
What is the SMILES notation for magnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate?
The canonical SMILES for magnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate is CC[C@H]1/C2=C/c3[n-]c4c(c3C)=C(O)[C@H](C(=O)OC)C=4[C@@H]3[N-]/C(=C\c4[n-]c(c(C(C)=O)c4C)/C=C(\[N-]2)[C@@H]1C)[C@@H](C)[C@@H]3CCC(=O)OC.[Mg+2].
What is the InChIKey of magnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate?
The InChIKey is RJMUNMUBNSTHOU-ODHNMSMFSA-M. The full InChI is InChI=1S/C36H41N4O6.Mg/c1-9-20-15(2)22-14-27-29(19(6)41)17(4)24(38-27)12-23-16(3)21(10-11-28(42)45-7)33(39-23)31-32(36(44)46-8)35(43)30-18(5)25(40-34(30)31)13-26(20)37-22;/h12-16,20-21,32-33H,9-11H2,1-8H3,(H2-,37,38,41,43);/q-3;+2/p-1/b23-12-,26-13-;/t15-,16+,20-,21+,32-,33-;/m1./s1.
What are the key properties of magnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate?
magnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate has a molecular weight of 649.04 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium methyl (1R,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 172654940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).