magnesium (3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,22,26-pentamethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylic acid

C32H32MgN4O3-2 — CID 155490964

About magnesium (3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,22,26-pentamethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylic acid

magnesium (3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,22,26-pentamethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylic acid (PubChem CID 155490964) has the molecular formula C32H32MgN4O3-2 and a molecular weight of 544.94 g/mol. Its IUPAC name is magnesium (3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,22,26-pentamethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylic acid.

Molecular Properties

• Compound Name: magnesium (3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,22,26-pentamethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylic acid
• PubChem CID: 155490964
• Molecular Formula: C32H32MgN4O3-2
• Molecular Weight: 544.94 g/mol
• Exact Mass: 544.23
• IUPAC Name: magnesium (3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,22,26-pentamethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylic acid
• SMILES: C=Cc1c2[n-]c(c1C)/C=C1\[N-]C(C3=c4[n-]c(c(C)c4=C(O)[C@@H]3C(=O)O)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](C)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C32H32N4O3.Mg/c1-8-18-15(5)21-10-20-13(3)14(4)29(35-20)27-28(32(38)39)31(37)26-17(7)23(36-30(26)27)12-25-19(9-2)16(6)22(34-25)11-24(18)33-21;/h8,10-14,28-29,37H,1,9H2,2-7H3,(H,38,39);/q-4;+2/b20-10-,22-11-,25-12-;/t13-,14-,28+,29?;/m0./s1
• InChIKey: DGWRHXQKPFNAKP-NCXFEAMJSA-N
• XLogP: 1.88
• TPSA: 113.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.94
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of magnesium (3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,22,26-pentamethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylic acid?

The IUPAC name of magnesium (3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,22,26-pentamethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylic acid (CID 155490964) is magnesium (3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,22,26-pentamethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylic acid.

What is the SMILES notation for magnesium (3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,22,26-pentamethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylic acid?

The canonical SMILES for magnesium (3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,22,26-pentamethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylic acid is C=Cc1c2[n-]c(c1C)/C=C1\[N-]C(C3=c4[n-]c(c(C)c4=C(O)[C@@H]3C(=O)O)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](C)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium (3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,22,26-pentamethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylic acid?

The InChIKey is DGWRHXQKPFNAKP-NCXFEAMJSA-N. The full InChI is InChI=1S/C32H32N4O3.Mg/c1-8-18-15(5)21-10-20-13(3)14(4)29(35-20)27-28(32(38)39)31(37)26-17(7)23(36-30(26)27)12-25-19(9-2)16(6)22(34-25)11-24(18)33-21;/h8,10-14,28-29,37H,1,9H2,2-7H3,(H,38,39);/q-4;+2/b20-10-,22-11-,25-12-;/t13-,14-,28+,29?;/m0./s1.

What are the key properties of magnesium (3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,22,26-pentamethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylic acid?

magnesium (3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,22,26-pentamethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylic acid has a molecular weight of 544.94 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium (3R,9Z,13Z,19E,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,22,26-pentamethyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),4,8(26),9,11,13,15,17,19-nonaene-3-carboxylic acid is sourced from PubChem (CID 155490964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).