18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid

C44H72N2O8S — CID 126709475

About 18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid

18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid (PubChem CID 126709475) has the molecular formula C44H72N2O8S and a molecular weight of 789.13 g/mol. Its IUPAC name is 18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid
• PubChem CID: 126709475
• Molecular Formula: C44H72N2O8S
• Molecular Weight: 789.13 g/mol
• Exact Mass: 788.50
• IUPAC Name: 18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid
• SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCCCC(OC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
• InChI: InChI=1S/C44H72N2O8S/c1-31(27-34-30-55-33(3)45-34)35-28-38-44(6,54-38)26-22-21-23-36(32(2)42(52)43(4,5)37(47)29-39(48)46-35)53-41(51)25-20-18-16-14-12-10-8-7-9-11-13-15-17-19-24-40(49)50/h27,30,32,35-38,47H,7-26,28-29H2,1-6H3,(H,46,48)(H,49,50)/b31-27+/t32?,35-,36?,37-,38-,44+/m0/s1
• InChIKey: JOCPIEKAFXBVDU-OOXWROBKSA-N
• XLogP: 9.68
• TPSA: 155.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.13
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid (CID 126709475) is 18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid is C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCCCC(OC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1.

What is the InChIKey of 18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid?

The InChIKey is JOCPIEKAFXBVDU-OOXWROBKSA-N. The full InChI is InChI=1S/C44H72N2O8S/c1-31(27-34-30-55-33(3)45-34)35-28-38-44(6,54-38)26-22-21-23-36(32(2)42(52)43(4,5)37(47)29-39(48)46-35)53-41(51)25-20-18-16-14-12-10-8-7-9-11-13-15-17-19-24-40(49)50/h27,30,32,35-38,47H,7-26,28-29H2,1-6H3,(H,46,48)(H,49,50)/b31-27+/t32?,35-,36?,37-,38-,44+/m0/s1.

What are the key properties of 18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid?

18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid has a molecular weight of 789.13 g/mol, XLogP of 9.68, 20 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S,3S,7S,10R,16R)-7-hydroxy-8,8,10,16-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-17-oxa-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid is sourced from PubChem (CID 126709475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).