[(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate

C24H35Cl3N4O8 — CID 123644013

IUPAC[(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
SMILES[H]/N=C(/O[C@@H]1O[C@@H](C(C)=O)[C@@H](O[C@H]2O[C@@H](CC)[C@@H](C)[C@H](C)C2N=[N+]=[N-])[C@H](C)C1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C24H35Cl3N4O8/c1-7-15-11(3)12(4)17(30-31-29)21(35-15)37-18-13(5)19(36-16(34)9-8-10(2)32)22(38-20(18)14(6)33)39-23(28)24(25,26)27/h11-13,15,17-22,28H,7-9H2,1-6H3/b28-23+/t11-,12-,13-,15-,17?,18-,19?,20-,21+,22-/m0/s1
InChIKeyUFMAQRQOTNMEIW-PDJWFTLXSA-N
MW613.92 g/mol
LogP5.05
Rot. Bonds10

About [(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate

[(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate (PubChem CID 123644013) has the molecular formula C24H35Cl3N4O8 and a molecular weight of 613.92 g/mol. Its IUPAC name is [(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
PubChem CID123644013
Molecular FormulaC24H35Cl3N4O8
Molecular Weight613.92 g/mol
Exact Mass612.15
IUPAC Name[(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
SMILES[H]/N=C(/O[C@@H]1O[C@@H](C(C)=O)[C@@H](O[C@H]2O[C@@H](CC)[C@@H](C)[C@H](C)C2N=[N+]=[N-])[C@H](C)C1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C24H35Cl3N4O8/c1-7-15-11(3)12(4)17(30-31-29)21(35-15)37-18-13(5)19(36-16(34)9-8-10(2)32)22(38-20(18)14(6)33)39-23(28)24(25,26)27/h11-13,15,17-22,28H,7-9H2,1-6H3/b28-23+/t11-,12-,13-,15-,17?,18-,19?,20-,21+,22-/m0/s1
InChIKeyUFMAQRQOTNMEIW-PDJWFTLXSA-N
XLogP5.05
TPSA169.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.92
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate with MolForge

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Related Compounds

[(2R,4S,5R)-6-acetyl-2-[(3R,4R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl] 4-oxopentanoate
CID 58242452
[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 68962828
methyl (3S,4S,6R)-3-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-2-(acetyloxymethyl)-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate
CID 163840108
[(2R,4S,5R)-2-[[(3R,4S,6S)-5-acetyloxy-3,4-dimethyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58473199
[(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 11006380
[(3R,4S,6R)-5-acetyloxy-4-[(2R,4S,5S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-[(2R,4S,5S)-6-ethyl-4,5-dimethyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyloxan-2-yl]methyl acetate
CID 69031499
[(5S,6R)-5-[(2S,3R,5R)-6-ethyl-5-[(2S,3R,5R)-6-ethyl-5-[(2R,5S,6R)-6-ethyl-5-[(2R,5S,6R)-6-ethyl-5-[(2S,3R,5R)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-6-(hydroxymethyl)-3,4-dimethyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 59044669
(6-ethyl-3,4,5-trimethyloxan-2-yl) 2,2,2-trichloroethanimidate
CID 54059083
[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl] 2,2,2-trichloroethanimidate
CID 58173896
[(2S,3R,4S,5S,6S)-4-acetyloxy-5-azido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 101241637
methyl (2S,3S,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-3-(4-oxopentanoyloxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxane-2-carboxylate
CID 46217610
[(2R,3S,4S,5R,6R)-3,5-diazido-2-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl] acetate
CID 71661266

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate (CID 123644013) is [(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate is [H]/N=C(/O[C@@H]1O[C@@H](C(C)=O)[C@@H](O[C@H]2O[C@@H](CC)[C@@H](C)[C@H](C)C2N=[N+]=[N-])[C@H](C)C1OC(=O)CCC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
The InChIKey is UFMAQRQOTNMEIW-PDJWFTLXSA-N. The full InChI is InChI=1S/C24H35Cl3N4O8/c1-7-15-11(3)12(4)17(30-31-29)21(35-15)37-18-13(5)19(36-16(34)9-8-10(2)32)22(38-20(18)14(6)33)39-23(28)24(25,26)27/h11-13,15,17-22,28H,7-9H2,1-6H3/b28-23+/t11-,12-,13-,15-,17?,18-,19?,20-,21+,22-/m0/s1.
What are the key properties of [(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate?
[(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate has a molecular weight of 613.92 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S,6R)-6-acetyl-5-[(2R,4S,5S,6S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4-methyl-2-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 123644013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).