18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid

C45H74N2O7S — CID 126712557

IUPAC18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid
SMILESC/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2C[C@]2(C)CCCCC(OC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
InChIInChI=1S/C45H74N2O7S/c1-32(27-36-31-55-34(3)46-36)37-28-35-30-45(35,6)26-22-21-23-38(33(2)43(53)44(4,5)39(48)29-40(49)47-37)54-42(52)25-20-18-16-14-12-10-8-7-9-11-13-15-17-19-24-41(50)51/h27,31,33,35,37-39,48H,7-26,28-30H2,1-6H3,(H,47,49)(H,50,51)/b32-27+/t33?,35-,37+,38?,39+,45+/m1/s1
InChIKeyJGXBBOPWJCFEMW-KCGCZJOBSA-N
MW787.16 g/mol
LogP10.55
Rot. Bonds20

About 18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid

18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid (PubChem CID 126712557) has the molecular formula C45H74N2O7S and a molecular weight of 787.16 g/mol. Its IUPAC name is 18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid
PubChem CID126712557
Molecular FormulaC45H74N2O7S
Molecular Weight787.16 g/mol
Exact Mass786.52
IUPAC Name18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid
SMILESC/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2C[C@]2(C)CCCCC(OC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
InChIInChI=1S/C45H74N2O7S/c1-32(27-36-31-55-34(3)46-36)37-28-35-30-45(35,6)26-22-21-23-38(33(2)43(53)44(4,5)39(48)29-40(49)47-37)54-42(52)25-20-18-16-14-12-10-8-7-9-11-13-15-17-19-24-41(50)51/h27,31,33,35,37-39,48H,7-26,28-30H2,1-6H3,(H,47,49)(H,50,51)/b32-27+/t33?,35-,37+,38?,39+,45+/m1/s1
InChIKeyJGXBBOPWJCFEMW-KCGCZJOBSA-N
XLogP10.55
TPSA142.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.16
LogP ≤ 510.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid?
The IUPAC name of 18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid (CID 126712557) is 18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid.
What is the SMILES notation for 18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid?
The canonical SMILES for 18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid is C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2C[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,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid?
The InChIKey is JGXBBOPWJCFEMW-KCGCZJOBSA-N. The full InChI is InChI=1S/C45H74N2O7S/c1-32(27-36-31-55-34(3)46-36)37-28-35-30-45(35,6)26-22-21-23-38(33(2)43(53)44(4,5)39(48)29-40(49)47-37)54-42(52)25-20-18-16-14-12-10-8-7-9-11-13-15-17-19-24-41(50)51/h27,31,33,35,37-39,48H,7-26,28-30H2,1-6H3,(H,47,49)(H,50,51)/b32-27+/t33?,35-,37+,38?,39+,45+/m1/s1.
What are the key properties of 18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid?
18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid has a molecular weight of 787.16 g/mol, XLogP of 10.55, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[[(1S,3S,7S,10R,16S)-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-4-azabicyclo[14.1.0]heptadecan-11-yl]oxy]-18-oxooctadecanoic acid is sourced from PubChem (CID 126712557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).