magnesium methyl (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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

C35H40MgN4O4-2 — CID 172654958

IUPACmagnesium methyl (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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
SMILESCCC[C@@H]1[C@@H]2[N-]/C(=C\c3[n-]c(c(C(C)=O)c3C)/C=C3\[N-]/C(=C\c4[n-]c5c(c4C)=C(O)[C@H](C(=O)OC)C=52)[C@H](CC)[C@H]3C)[C@H]1C.[Mg+2]
InChIInChI=1S/C35H41N4O4.Mg/c1-9-11-21-16(4)23-12-24-17(5)28(19(7)40)27(37-24)14-22-15(3)20(10-2)26(36-22)13-25-18(6)29-33(39-25)30(32(21)38-23)31(34(29)41)35(42)43-8;/h12-16,20-21,31-32H,9-11H2,1-8H3,(H2-,36,37,40,41);/q-3;+2/p-1/b23-12-,26-13-;/t15-,16+,20-,21+,31-,32+;/m1./s1
InChIKeyJZTPVYAAYXRQRT-ZNZPUYEYSA-M
MW605.03 g/mol
LogP5.25
Rot. Bonds5

About magnesium methyl (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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 (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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 172654958) has the molecular formula C35H40MgN4O4-2 and a molecular weight of 605.03 g/mol. Its IUPAC name is magnesium methyl (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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 (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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 CID172654958
Molecular FormulaC35H40MgN4O4-2
Molecular Weight605.03 g/mol
Exact Mass604.29
IUPAC Namemagnesium methyl (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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
SMILESCCC[C@@H]1[C@@H]2[N-]/C(=C\c3[n-]c(c(C(C)=O)c3C)/C=C3\[N-]/C(=C\c4[n-]c5c(c4C)=C(O)[C@H](C(=O)OC)C=52)[C@H](CC)[C@H]3C)[C@H]1C.[Mg+2]
InChIInChI=1S/C35H41N4O4.Mg/c1-9-11-21-16(4)23-12-24-17(5)28(19(7)40)27(37-24)14-22-15(3)20(10-2)26(36-22)13-25-18(6)29-33(39-25)30(32(21)38-23)31(34(29)41)35(42)43-8;/h12-16,20-21,31-32H,9-11H2,1-8H3,(H2-,36,37,40,41);/q-3;+2/p-1/b23-12-,26-13-;/t15-,16+,20-,21+,31-,32+;/m1./s1
InChIKeyJZTPVYAAYXRQRT-ZNZPUYEYSA-M
XLogP5.25
TPSA120.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.03
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze magnesium methyl (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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 (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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 (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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 172654958) is magnesium methyl (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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 (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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 (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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 CCC[C@@H]1[C@@H]2[N-]/C(=C\c3[n-]c(c(C(C)=O)c3C)/C=C3\[N-]/C(=C\c4[n-]c5c(c4C)=C(O)[C@H](C(=O)OC)C=52)[C@H](CC)[C@H]3C)[C@H]1C.[Mg+2].
What is the InChIKey of magnesium methyl (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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 JZTPVYAAYXRQRT-ZNZPUYEYSA-M. The full InChI is InChI=1S/C35H41N4O4.Mg/c1-9-11-21-16(4)23-12-24-17(5)28(19(7)40)27(37-24)14-22-15(3)20(10-2)26(36-22)13-25-18(6)29-33(39-25)30(32(21)38-23)31(34(29)41)35(42)43-8;/h12-16,20-21,31-32H,9-11H2,1-8H3,(H2-,36,37,40,41);/q-3;+2/p-1/b23-12-,26-13-;/t15-,16+,20-,21+,31-,32+;/m1./s1.
What are the key properties of magnesium methyl (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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 (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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 605.03 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium methyl (1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-propyl-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 172654958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).