methyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate

C43H57Cl2NO10S2 — CID 58493024

IUPACmethyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC(C)(O)C/C=C/[C@H]1[C@H](OC(=O)OCCSSCCOC(=O)CC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C43H57Cl2NO10S2/c1-4-5-21-43(2,52)22-13-16-33-32(15-8-6-7-9-20-39(49)53-3)37(48)29-38(33)56-42(51)55-24-26-58-57-25-23-54-40(50)28-31(47)27-30-14-10-11-19-36(30)46-41-34(44)17-12-18-35(41)45/h10-14,16-19,32-33,38,46,52H,4-9,15,20-29H2,1-3H3/b16-13+/t32-,33-,38-,43?/m1/s1
InChIKeyHILBLCXHFRTZKL-DKFIXMJWSA-N
MW882.97 g/mol
LogP10.29
Rot. Bonds27

About methyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate

methyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate (PubChem CID 58493024) has the molecular formula C43H57Cl2NO10S2 and a molecular weight of 882.97 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
PubChem CID58493024
Molecular FormulaC43H57Cl2NO10S2
Molecular Weight882.97 g/mol
Exact Mass881.28
IUPAC Namemethyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILESCCCCC(C)(O)C/C=C/[C@H]1[C@H](OC(=O)OCCSSCCOC(=O)CC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CC(=O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C43H57Cl2NO10S2/c1-4-5-21-43(2,52)22-13-16-33-32(15-8-6-7-9-20-39(49)53-3)37(48)29-38(33)56-42(51)55-24-26-58-57-25-23-54-40(50)28-31(47)27-30-14-10-11-19-36(30)46-41-34(44)17-12-18-35(41)45/h10-14,16-19,32-33,38,46,52H,4-9,15,20-29H2,1-3H3/b16-13+/t32-,33-,38-,43?/m1/s1
InChIKeyHILBLCXHFRTZKL-DKFIXMJWSA-N
XLogP10.29
TPSA154.53 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.97
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate with MolForge

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Related Compounds

sodium;2-[2-(2,6-dichloroanilino)phenyl]acetate;methyl 7-[3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 24847780
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
[4-[2-[tert-butyl-[(1R,2R,3R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-3-(7-methoxy-7-oxoheptyl)-4-oxocyclopentyl]oxy-phenylsilyl]ethyl]phenyl]methyl-trimethylazanium chloride
CID 10123178
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate
CID 76959920
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605
pentyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59514929
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59986854
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653
7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate
CID 139790260

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate (CID 58493024) is methyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate is CCCCC(C)(O)C/C=C/[C@H]1[C@H](OC(=O)OCCSSCCOC(=O)CC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)CC(=O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is HILBLCXHFRTZKL-DKFIXMJWSA-N. The full InChI is InChI=1S/C43H57Cl2NO10S2/c1-4-5-21-43(2,52)22-13-16-33-32(15-8-6-7-9-20-39(49)53-3)37(48)29-38(33)56-42(51)55-24-26-58-57-25-23-54-40(50)28-31(47)27-30-14-10-11-19-36(30)46-41-34(44)17-12-18-35(41)45/h10-14,16-19,32-33,38,46,52H,4-9,15,20-29H2,1-3H3/b16-13+/t32-,33-,38-,43?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 882.97 g/mol, XLogP of 10.29, 27 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R)-3-[2-[2-[4-[2-(2,6-dichloroanilino)phenyl]-3-oxobutanoyl]oxyethyldisulfanyl]ethoxycarbonyloxy]-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 58493024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).