magnesium (1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(hydroxymethoxy)methyl]-12,17,21,26-tetramethyl-22-propyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one

C35H38MgN4O4-2 — CID 166593788

About magnesium (1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(hydroxymethoxy)methyl]-12,17,21,26-tetramethyl-22-propyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one

magnesium (1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(hydroxymethoxy)methyl]-12,17,21,26-tetramethyl-22-propyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one (PubChem CID 166593788) has the molecular formula C35H38MgN4O4-2 and a molecular weight of 603.02 g/mol. Its IUPAC name is magnesium (1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(hydroxymethoxy)methyl]-12,17,21,26-tetramethyl-22-propyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one.

Molecular Properties

• Compound Name: magnesium (1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(hydroxymethoxy)methyl]-12,17,21,26-tetramethyl-22-propyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one
• PubChem CID: 166593788
• Molecular Formula: C35H38MgN4O4-2
• Molecular Weight: 603.02 g/mol
• Exact Mass: 602.28
• IUPAC Name: magnesium (1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(hydroxymethoxy)methyl]-12,17,21,26-tetramethyl-22-propyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one
• SMILES: C=Cc1c2[n-]c(c1C)/C=C1\[N-]/C(=C3\c4[n-]c(c(C)c4C(=O)[C@@H]3C(O)OCO)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](CCC)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C35H39N4O4.Mg/c1-8-11-22-18(6)25-12-23-16(4)20(9-2)27(36-23)13-24-17(5)21(10-3)28(37-24)14-26-19(7)29-33(39-26)30(32(22)38-25)31(34(29)41)35(42)43-15-40;/h9,12-14,18,22,31,35,40,42H,2,8,10-11,15H2,1,3-7H3,(H-,38,39,41);/q-3;+2/p-1/b24-13-,25-12-,28-14-;/t18-,22-,31+,35?;/m0./s1
• InChIKey: IMTDLDDNITWCRG-UMUNHKAJSA-M
• XLogP: 3.57
• TPSA: 123.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.02
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium (1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(hydroxymethoxy)methyl]-12,17,21,26-tetramethyl-22-propyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one?

The IUPAC name of magnesium (1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(hydroxymethoxy)methyl]-12,17,21,26-tetramethyl-22-propyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one (CID 166593788) is magnesium (1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(hydroxymethoxy)methyl]-12,17,21,26-tetramethyl-22-propyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one.

What is the SMILES notation for magnesium (1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(hydroxymethoxy)methyl]-12,17,21,26-tetramethyl-22-propyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one?

The canonical SMILES for magnesium (1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(hydroxymethoxy)methyl]-12,17,21,26-tetramethyl-22-propyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one is C=Cc1c2[n-]c(c1C)/C=C1\[N-]/C(=C3\c4[n-]c(c(C)c4C(=O)[C@@H]3C(O)OCO)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](CCC)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium (1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(hydroxymethoxy)methyl]-12,17,21,26-tetramethyl-22-propyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one?

The InChIKey is IMTDLDDNITWCRG-UMUNHKAJSA-M. The full InChI is InChI=1S/C35H39N4O4.Mg/c1-8-11-22-18(6)25-12-23-16(4)20(9-2)27(36-23)13-24-17(5)21(10-3)28(37-24)14-26-19(7)29-33(39-26)30(32(22)38-25)31(34(29)41)35(42)43-15-40;/h9,12-14,18,22,31,35,40,42H,2,8,10-11,15H2,1,3-7H3,(H-,38,39,41);/q-3;+2/p-1/b24-13-,25-12-,28-14-;/t18-,22-,31+,35?;/m0./s1.

What are the key properties of magnesium (1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(hydroxymethoxy)methyl]-12,17,21,26-tetramethyl-22-propyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one?

magnesium (1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(hydroxymethoxy)methyl]-12,17,21,26-tetramethyl-22-propyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one has a molecular weight of 603.02 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium (1Z,3S,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-[hydroxy(hydroxymethoxy)methyl]-12,17,21,26-tetramethyl-22-propyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-4-one is sourced from PubChem (CID 166593788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).