[(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

C50H66Cl3N7O16 — CID 58242315

IUPAC[(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)[C@H](O[C@@H]2OC(C)[C@H](O[C@H]3O[C@H](CC)[C@@H](O[C@H]4O[C@@H](C)[C@@H](C)C(OCc5ccccc5)C4OC(C)=O)C(C)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)C2OC(C)=O)[C@H](C)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C50H66Cl3N7O16/c1-10-34-38(73-47-43(69-30(8)62)40(24(2)27(5)67-47)65-21-32-17-13-11-14-18-32)25(3)36(57-59-55)45(71-34)75-41-28(6)68-48(44(70-31(9)63)42(41)66-22-33-19-15-12-16-20-33)74-39-26(4)37(58-60-56)46(76-49(54)50(51,52)53)72-35(39)23-64-29(7)61/h11-20,24-28,34-48,54H,10,21-23H2,1-9H3/b54-49+/t24-,25?,26-,27+,28?,34-,35?,36?,37?,38+,39-,40?,41+,42-,43?,44?,45-,46?,47-,48+/m1/s1
InChIKeyYVXKILSVMSKDEM-KBMMMBBISA-N
MW1127.47 g/mol
LogP8.72
Rot. Bonds20

About [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

[(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (PubChem CID 58242315) has the molecular formula C50H66Cl3N7O16 and a molecular weight of 1127.47 g/mol. Its IUPAC name is [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
PubChem CID58242315
Molecular FormulaC50H66Cl3N7O16
Molecular Weight1127.47 g/mol
Exact Mass1125.36
IUPAC Name[(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
SMILES[H]/N=C(/OC1OC(COC(C)=O)[C@H](O[C@@H]2OC(C)[C@H](O[C@H]3O[C@H](CC)[C@@H](O[C@H]4O[C@@H](C)[C@@H](C)C(OCc5ccccc5)C4OC(C)=O)C(C)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)C2OC(C)=O)[C@H](C)C1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C50H66Cl3N7O16/c1-10-34-38(73-47-43(69-30(8)62)40(24(2)27(5)67-47)65-21-32-17-13-11-14-18-32)25(3)36(57-59-55)45(71-34)75-41-28(6)68-48(44(70-31(9)63)42(41)66-22-33-19-15-12-16-20-33)74-39-26(4)37(58-60-56)46(76-49(54)50(51,52)53)72-35(39)23-64-29(7)61/h11-20,24-28,34-48,54H,10,21-23H2,1-9H3/b54-49+/t24-,25?,26-,27+,28?,34-,35?,36?,37?,38+,39-,40?,41+,42-,43?,44?,45-,46?,47-,48+/m1/s1
InChIKeyYVXKILSVMSKDEM-KBMMMBBISA-N
XLogP8.72
TPSA292.57 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.47
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate (CID 58242315) is [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is [H]/N=C(/OC1OC(COC(C)=O)[C@H](O[C@@H]2OC(C)[C@H](O[C@H]3O[C@H](CC)[C@@H](O[C@H]4O[C@@H](C)[C@@H](C)C(OCc5ccccc5)C4OC(C)=O)C(C)C3N=[N+]=[N-])[C@@H](OCc3ccccc3)C2OC(C)=O)[C@H](C)C1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
The InChIKey is YVXKILSVMSKDEM-KBMMMBBISA-N. The full InChI is InChI=1S/C50H66Cl3N7O16/c1-10-34-38(73-47-43(69-30(8)62)40(24(2)27(5)67-47)65-21-32-17-13-11-14-18-32)25(3)36(57-59-55)45(71-34)75-41-28(6)68-48(44(70-31(9)63)42(41)66-22-33-19-15-12-16-20-33)74-39-26(4)37(58-60-56)46(76-49(54)50(51,52)53)72-35(39)23-64-29(7)61/h11-20,24-28,34-48,54H,10,21-23H2,1-9H3/b54-49+/t24-,25?,26-,27+,28?,34-,35?,36?,37?,38+,39-,40?,41+,42-,43?,44?,45-,46?,47-,48+/m1/s1.
What are the key properties of [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate?
[(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate has a molecular weight of 1127.47 g/mol, XLogP of 8.72, 20 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[(2S,4R,5S)-3-acetyloxy-5-[(2R,5S,6R)-5-[(2R,5R,6S)-3-acetyloxy-5,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-4-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 58242315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).