magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid

C35H34MgN4O5 — CID 171392539

About magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid

magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid (PubChem CID 171392539) has the molecular formula C35H34MgN4O5 and a molecular weight of 614.99 g/mol. Its IUPAC name is magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid.

Molecular Properties

• Compound Name: magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid
• PubChem CID: 171392539
• Molecular Formula: C35H34MgN4O5
• Molecular Weight: 614.99 g/mol
• Exact Mass: 614.24
• IUPAC Name: magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid
• SMILES: C=Cc1c(C)c2cc3nc(c4c5[n-]c(cc6nc(cc1[n-]2)C(C)=C6CC)c(C)c5[C@H](O)[C@@H]4C(=O)OC)C(CCC(=O)O)=C3C.[Mg+2]
• InChI: InChI=1S/C35H35N4O5.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;/h8,12-14,31,34,42H,1,9-11H2,2-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-,34+;/m1./s1
• InChIKey: ZCVFPXIUSDATOL-PNIBYADHSA-M
• XLogP: 5.89
• TPSA: 137.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.99
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid?

The IUPAC name of magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid (CID 171392539) is magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid.

What is the SMILES notation for magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid?

The canonical SMILES for magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid is C=Cc1c(C)c2cc3nc(c4c5[n-]c(cc6nc(cc1[n-]2)C(C)=C6CC)c(C)c5[C@H](O)[C@@H]4C(=O)OC)C(CCC(=O)O)=C3C.[Mg+2].

What is the InChIKey of magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid?

The InChIKey is ZCVFPXIUSDATOL-PNIBYADHSA-M. The full InChI is InChI=1S/C35H35N4O5.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;/h8,12-14,31,34,42H,1,9-11H2,2-7H3,(H2-,36,37,38,39,40,41);/q-1;+2/p-1/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-,34+;/m1./s1.

What are the key properties of magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid?

magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid has a molecular weight of 614.99 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium 3-[(3R,4R)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-23,25-diaza-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23),21-undecaen-22-yl]propanoic acid is sourced from PubChem (CID 171392539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).