magnesium methyl 3-[(3R,13Z,17Z,23Z,25S,26S)-20-ethenyl-15-ethyl-16,21,25,30-tetramethyl-4-oxo-5,7-dioxa-11,27,28,29-tetrazanidaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-2(10),8,12(30),13,15,17,19,21,23-nonaen-26-yl]propanoate

C36H36MgN4O5-2 — CID 172636458

About magnesium methyl 3-[(3R,13Z,17Z,23Z,25S,26S)-20-ethenyl-15-ethyl-16,21,25,30-tetramethyl-4-oxo-5,7-dioxa-11,27,28,29-tetrazanidaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-2(10),8,12(30),13,15,17,19,21,23-nonaen-26-yl]propanoate

magnesium methyl 3-[(3R,13Z,17Z,23Z,25S,26S)-20-ethenyl-15-ethyl-16,21,25,30-tetramethyl-4-oxo-5,7-dioxa-11,27,28,29-tetrazanidaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-2(10),8,12(30),13,15,17,19,21,23-nonaen-26-yl]propanoate (PubChem CID 172636458) has the molecular formula C36H36MgN4O5-2 and a molecular weight of 629.01 g/mol. Its IUPAC name is magnesium methyl 3-[(3R,13Z,17Z,23Z,25S,26S)-20-ethenyl-15-ethyl-16,21,25,30-tetramethyl-4-oxo-5,7-dioxa-11,27,28,29-tetrazanidaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-2(10),8,12(30),13,15,17,19,21,23-nonaen-26-yl]propanoate.

Molecular Properties

• Compound Name: magnesium methyl 3-[(3R,13Z,17Z,23Z,25S,26S)-20-ethenyl-15-ethyl-16,21,25,30-tetramethyl-4-oxo-5,7-dioxa-11,27,28,29-tetrazanidaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-2(10),8,12(30),13,15,17,19,21,23-nonaen-26-yl]propanoate
• PubChem CID: 172636458
• Molecular Formula: C36H36MgN4O5-2
• Molecular Weight: 629.01 g/mol
• Exact Mass: 628.25
• IUPAC Name: magnesium methyl 3-[(3R,13Z,17Z,23Z,25S,26S)-20-ethenyl-15-ethyl-16,21,25,30-tetramethyl-4-oxo-5,7-dioxa-11,27,28,29-tetrazanidaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-2(10),8,12(30),13,15,17,19,21,23-nonaen-26-yl]propanoate
• SMILES: C=Cc1c2[n-]c(c1C)/C=C1\[N-]C(C3=c4[n-]c(c(C)c4=C4OCOC(=O)[C@H]34)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OC)[C@@H]1C.[Mg+2]
• InChI: InChI=1S/C36H36N4O5.Mg/c1-8-20-16(3)23-12-25-18(5)22(10-11-29(41)43-7)33(39-25)31-32-35(44-15-45-36(32)42)30-19(6)26(40-34(30)31)14-28-21(9-2)17(4)24(38-28)13-27(20)37-23;/h8,12-14,18,22,32-33H,1,9-11,15H2,2-7H3;/q-4;+2/b24-13-,25-12-,28-14-;/t18-,22-,32+,33?;/m0./s1
• InChIKey: HCFHDOALQKYWBD-ROYKYJCHSA-N
• XLogP: 1.70
• TPSA: 118.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.01
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of magnesium methyl 3-[(3R,13Z,17Z,23Z,25S,26S)-20-ethenyl-15-ethyl-16,21,25,30-tetramethyl-4-oxo-5,7-dioxa-11,27,28,29-tetrazanidaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-2(10),8,12(30),13,15,17,19,21,23-nonaen-26-yl]propanoate?

The IUPAC name of magnesium methyl 3-[(3R,13Z,17Z,23Z,25S,26S)-20-ethenyl-15-ethyl-16,21,25,30-tetramethyl-4-oxo-5,7-dioxa-11,27,28,29-tetrazanidaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-2(10),8,12(30),13,15,17,19,21,23-nonaen-26-yl]propanoate (CID 172636458) is magnesium methyl 3-[(3R,13Z,17Z,23Z,25S,26S)-20-ethenyl-15-ethyl-16,21,25,30-tetramethyl-4-oxo-5,7-dioxa-11,27,28,29-tetrazanidaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-2(10),8,12(30),13,15,17,19,21,23-nonaen-26-yl]propanoate.

What is the SMILES notation for magnesium methyl 3-[(3R,13Z,17Z,23Z,25S,26S)-20-ethenyl-15-ethyl-16,21,25,30-tetramethyl-4-oxo-5,7-dioxa-11,27,28,29-tetrazanidaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-2(10),8,12(30),13,15,17,19,21,23-nonaen-26-yl]propanoate?

The canonical SMILES for magnesium methyl 3-[(3R,13Z,17Z,23Z,25S,26S)-20-ethenyl-15-ethyl-16,21,25,30-tetramethyl-4-oxo-5,7-dioxa-11,27,28,29-tetrazanidaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-2(10),8,12(30),13,15,17,19,21,23-nonaen-26-yl]propanoate is C=Cc1c2[n-]c(c1C)/C=C1\[N-]C(C3=c4[n-]c(c(C)c4=C4OCOC(=O)[C@H]34)/C=c3\[n-]/c(c(C)c3CC)=C\2)[C@@H](CCC(=O)OC)[C@@H]1C.[Mg+2].

What is the InChIKey of magnesium methyl 3-[(3R,13Z,17Z,23Z,25S,26S)-20-ethenyl-15-ethyl-16,21,25,30-tetramethyl-4-oxo-5,7-dioxa-11,27,28,29-tetrazanidaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-2(10),8,12(30),13,15,17,19,21,23-nonaen-26-yl]propanoate?

The InChIKey is HCFHDOALQKYWBD-ROYKYJCHSA-N. The full InChI is InChI=1S/C36H36N4O5.Mg/c1-8-20-16(3)23-12-25-18(5)22(10-11-29(41)43-7)33(39-25)31-32-35(44-15-45-36(32)42)30-19(6)26(40-34(30)31)14-28-21(9-2)17(4)24(38-28)13-27(20)37-23;/h8,12-14,18,22,32-33H,1,9-11,15H2,2-7H3;/q-4;+2/b24-13-,25-12-,28-14-;/t18-,22-,32+,33?;/m0./s1.

What are the key properties of magnesium methyl 3-[(3R,13Z,17Z,23Z,25S,26S)-20-ethenyl-15-ethyl-16,21,25,30-tetramethyl-4-oxo-5,7-dioxa-11,27,28,29-tetrazanidaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-2(10),8,12(30),13,15,17,19,21,23-nonaen-26-yl]propanoate?

magnesium methyl 3-[(3R,13Z,17Z,23Z,25S,26S)-20-ethenyl-15-ethyl-16,21,25,30-tetramethyl-4-oxo-5,7-dioxa-11,27,28,29-tetrazanidaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-2(10),8,12(30),13,15,17,19,21,23-nonaen-26-yl]propanoate has a molecular weight of 629.01 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium methyl 3-[(3R,13Z,17Z,23Z,25S,26S)-20-ethenyl-15-ethyl-16,21,25,30-tetramethyl-4-oxo-5,7-dioxa-11,27,28,29-tetrazanidaheptacyclo[22.2.1.19,12.114,17.119,22.02,10.03,8]triaconta-2(10),8,12(30),13,15,17,19,21,23-nonaen-26-yl]propanoate is sourced from PubChem (CID 172636458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).