magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate

C47H56MgN4O6-2 — CID 170855659

About magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate

magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate (PubChem CID 170855659) has the molecular formula C47H56MgN4O6-2 and a molecular weight of 797.29 g/mol. Its IUPAC name is magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate
• PubChem CID: 170855659
• Molecular Formula: C47H56MgN4O6-2
• Molecular Weight: 797.29 g/mol
• Exact Mass: 796.41
• IUPAC Name: magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate
• SMILES: CCC[C@@H](C)CCC/C(C)=C/COC(=O)CC[C@H]1C(C)=C2/C=c3\[n-]/c(c(CC)c3C)=C\c3[n-]c(c(CC)c3C=O)/C=c3\[n-]c4c(c3C)C(=O)[C@H](C(=O)OC)C=4C1[N-]2.[Mg+2]
• InChI: InChI=1S/C47H57N4O6.Mg/c1-10-14-25(4)15-13-16-26(5)19-20-57-40(53)18-17-32-28(7)35-21-34-27(6)30(11-2)37(48-34)23-39-33(24-52)31(12-3)38(49-39)22-36-29(8)41-45(51-36)42(44(32)50-35)43(46(41)54)47(55)56-9;/h19,21-25,32,43-44H,10-18,20H2,1-9H3,(H-,48,49,52,54);/q-3;+2/p-1/b26-19+,34-21-;/t25-,32+,43-,44?;/m1./s1
• InChIKey: BRSUNQKKVNJCHC-GGQNRUCXSA-M
• XLogP: 4.84
• TPSA: 143.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.29
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate?

The IUPAC name of magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate (CID 170855659) is magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate.

What is the SMILES notation for magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate?

The canonical SMILES for magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate is CCC[C@@H](C)CCC/C(C)=C/COC(=O)CC[C@H]1C(C)=C2/C=c3\[n-]/c(c(CC)c3C)=C\c3[n-]c(c(CC)c3C=O)/C=c3\[n-]c4c(c3C)C(=O)[C@H](C(=O)OC)C=4C1[N-]2.[Mg+2].

What is the InChIKey of magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate?

The InChIKey is BRSUNQKKVNJCHC-GGQNRUCXSA-M. The full InChI is InChI=1S/C47H57N4O6.Mg/c1-10-14-25(4)15-13-16-26(5)19-20-57-40(53)18-17-32-28(7)35-21-34-27(6)30(11-2)37(48-34)23-39-33(24-52)31(12-3)38(49-39)22-36-29(8)41-45(51-36)42(44(32)50-35)43(46(41)54)47(55)56-9;/h19,21-25,32,43-44H,10-18,20H2,1-9H3,(H-,48,49,52,54);/q-3;+2/p-1/b26-19+,34-21-;/t25-,32+,43-,44?;/m1./s1.

What are the key properties of magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate?

magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate has a molecular weight of 797.29 g/mol, XLogP of 4.84, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl (3R,8Z,14Z,18Z,22S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-11,16-diethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-2(6),5(26),8,10,12,14,16,18,20-nonaene-3-carboxylate is sourced from PubChem (CID 170855659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).