magnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

C35H33MgN4O5- — CID 139031379

IUPACmagnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\c3[n-]c4c(c3C)=C([O-])[C@H](C(=O)OC)C=4C3=N/C(=C\2)[C@@H](C)[C@@H]3CCC(=O)[O-])C(CC)=C1C.[Mg+2]
InChIInChI=1S/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/t17-,21-,31+;/m0./s1
InChIKeyANWUQYTXRXCEMZ-NYABAGMLSA-K
MW613.98 g/mol
LogP1.49
Rot. Bonds6

About magnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

magnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (PubChem CID 139031379) has the molecular formula C35H33MgN4O5- and a molecular weight of 613.98 g/mol. Its IUPAC name is magnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

Molecular Properties

Compound Namemagnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
PubChem CID139031379
Molecular FormulaC35H33MgN4O5-
Molecular Weight613.98 g/mol
Exact Mass613.23
IUPAC Namemagnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
SMILESC=CC1=C(C)C2=N/C1=C\C1=N/C(=C\c3[n-]c4c(c3C)=C([O-])[C@H](C(=O)OC)C=4C3=N/C(=C\2)[C@@H](C)[C@@H]3CCC(=O)[O-])C(CC)=C1C.[Mg+2]
InChIInChI=1S/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/t17-,21-,31+;/m0./s1
InChIKeyANWUQYTXRXCEMZ-NYABAGMLSA-K
XLogP1.49
TPSA140.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.98
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze magnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of magnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?
The IUPAC name of magnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (CID 139031379) is magnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.
What is the SMILES notation for magnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?
The canonical SMILES for magnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\c3[n-]c4c(c3C)=C([O-])[C@H](C(=O)OC)C=4C3=N/C(=C\2)[C@@H](C)[C@@H]3CCC(=O)[O-])C(CC)=C1C.[Mg+2].
What is the InChIKey of magnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?
The InChIKey is ANWUQYTXRXCEMZ-NYABAGMLSA-K. The full InChI is InChI=1S/C35H36N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8,12-14,17,21,31H,1,9-11H2,2-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/t17-,21-,31+;/m0./s1.
What are the key properties of magnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?
magnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate has a molecular weight of 613.98 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium 3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxido-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is sourced from PubChem (CID 139031379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).