magnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid

C35H38MgN4O6-2 — CID 172654949

IUPACmagnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid
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)O.[Mg+2]
InChIInChI=1S/C35H40N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,19-20,31-32H,8-10H2,1-7H3,(H4,36,37,40,41,42,43);/q-2;+2/p-2/b22-11-,25-12-;/t14-,15+,19-,20+,31-,32+;/m1./s1
InChIKeyYKAHGDNNQASOMV-IPZPWRDUSA-L
MW635.02 g/mol
LogP4.32
Rot. Bonds6

About magnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid

magnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid (PubChem CID 172654949) has the molecular formula C35H38MgN4O6-2 and a molecular weight of 635.02 g/mol. Its IUPAC name is magnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid.

Molecular Properties

Compound Namemagnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid
PubChem CID172654949
Molecular FormulaC35H38MgN4O6-2
Molecular Weight635.02 g/mol
Exact Mass634.27
IUPAC Namemagnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid
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)O.[Mg+2]
InChIInChI=1S/C35H40N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,19-20,31-32H,8-10H2,1-7H3,(H4,36,37,40,41,42,43);/q-2;+2/p-2/b22-11-,25-12-;/t14-,15+,19-,20+,31-,32+;/m1./s1
InChIKeyYKAHGDNNQASOMV-IPZPWRDUSA-L
XLogP4.32
TPSA157.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.02
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze magnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid?
The IUPAC name of magnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid (CID 172654949) is magnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid.
What is the SMILES notation for magnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid?
The canonical SMILES for magnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid 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)O.[Mg+2].
What is the InChIKey of magnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid?
The InChIKey is YKAHGDNNQASOMV-IPZPWRDUSA-L. The full InChI is InChI=1S/C35H40N4O6.Mg/c1-8-19-14(2)21-13-26-28(18(6)40)16(4)23(37-26)11-22-15(3)20(9-10-27(41)42)32(38-22)30-31(35(44)45-7)34(43)29-17(5)24(39-33(29)30)12-25(19)36-21;/h11-15,19-20,31-32H,8-10H2,1-7H3,(H4,36,37,40,41,42,43);/q-2;+2/p-2/b22-11-,25-12-;/t14-,15+,19-,20+,31-,32+;/m1./s1.
What are the key properties of magnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid?
magnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid has a molecular weight of 635.02 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 3-[(1S,3R,9Z,11R,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-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-octaen-22-yl]propanoic acid is sourced from PubChem (CID 172654949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).