[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate

C51H75N9O16 — CID 118944828

IUPAC[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate
SMILESCCC1O[C@H](O[C@@H]2C(C(C)=O)O[C@@H](O[C@@H]3C(CC)O[C@H](O[C@@H]4C(C(C)=O)O[C@@H](O[C@@H]5C(COC(C)=O)O[C@H](OC)[C@@H](N=[N+]=[N-])C5C)[C@@H](OC(=O)c5ccccc5)C4C)[C@@H](N=[N+]=[N-])C3C)[C@@H](C)C2C)[C@@H](N=[N+]=[N-])C(C)[C@@H]1C
InChIInChI=1S/C51H75N9O16/c1-14-33-22(3)23(4)36(55-58-52)49(67-33)73-41-24(5)25(6)47(75-44(41)29(10)61)71-39-27(8)38(57-60-54)50(68-34(39)15-2)74-42-28(9)43(70-46(64)32-19-17-16-18-20-32)51(76-45(42)30(11)62)72-40-26(7)37(56-59-53)48(65-13)69-35(40)21-66-31(12)63/h16-20,22-28,33-45,47-51H,14-15,21H2,1-13H3/t22-,23?,24?,25-,26?,27?,28?,33?,34?,35?,36-,37-,38-,39-,40-,41-,42-,43-,44?,45?,47+,48-,49+,50+,51+/m0/s1
InChIKeyCZBJOCMGCVBXNB-QHMMNGLVSA-N
MW1070.21 g/mol
LogP8.07
Rot. Bonds20

About [(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate

[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate (PubChem CID 118944828) has the molecular formula C51H75N9O16 and a molecular weight of 1070.21 g/mol. Its IUPAC name is [(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate
PubChem CID118944828
Molecular FormulaC51H75N9O16
Molecular Weight1070.21 g/mol
Exact Mass1069.53
IUPAC Name[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate
SMILESCCC1O[C@H](O[C@@H]2C(C(C)=O)O[C@@H](O[C@@H]3C(CC)O[C@H](O[C@@H]4C(C(C)=O)O[C@@H](O[C@@H]5C(COC(C)=O)O[C@H](OC)[C@@H](N=[N+]=[N-])C5C)[C@@H](OC(=O)c5ccccc5)C4C)[C@@H](N=[N+]=[N-])C3C)[C@@H](C)C2C)[C@@H](N=[N+]=[N-])C(C)[C@@H]1C
InChIInChI=1S/C51H75N9O16/c1-14-33-22(3)23(4)36(55-58-52)49(67-33)73-41-24(5)25(6)47(75-44(41)29(10)61)71-39-27(8)38(57-60-54)50(68-34(39)15-2)74-42-28(9)43(70-46(64)32-19-17-16-18-20-32)51(76-45(42)30(11)62)72-40-26(7)37(56-59-53)48(65-13)69-35(40)21-66-31(12)63/h16-20,22-28,33-45,47-51H,14-15,21H2,1-13H3/t22-,23?,24?,25-,26?,27?,28?,33?,34?,35?,36-,37-,38-,39-,40-,41-,42-,43-,44?,45?,47+,48-,49+,50+,51+/m0/s1
InChIKeyCZBJOCMGCVBXNB-QHMMNGLVSA-N
XLogP8.07
TPSA325.32 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.21
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,4S,5R)-2-[(3R,4R,6R)-5-azido-2-ethyl-6-methoxy-4-methyloxan-3-yl]oxy-4,6-dimethyl-5-(4-oxopentanoyloxy)oxan-3-yl] benzoate
CID 58242428
[(3S,4R,6S)-3-[(2R,3S,5S)-6-acetyl-3-benzoyloxy-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl benzoate
CID 158781291
[(2S,3S,5R)-5-[(2S,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate
CID 121445337
[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate
CID 159103938
[(3S,4S,6R)-5-azido-6-[(3S,4S)-5-benzoyloxy-2,4,6-trimethyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl benzoate
CID 89457548
[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 91571162
(2R,4S,5S)-3-azido-2-[(3S,4S,6S)-6-[(3S,4R)-5-azido-2-ethyl-4-methyl-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-2,4-dimethyl-5-phenylmethoxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxane;carbon dioxide;methyl (3S,4S,6R)-3-[(2R,4R,5S)-3-azido-5-[(2S,4S,5S)-5-[(2R,4S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-4,6-dimethyl-3-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-[(3S,4R,6R)-5-azido-2-(benzoyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-5-benzoyloxy-4-methyloxane-2-carboxylate;methyl (3S,4S,6R)-6-[(3S,4R,6S)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-methyloxan-3-yl]oxy-5-benzoyloxy-3-hydroxy-4-methyloxane-2-carboxylate
CID 159548883
[(3S,4R,6S)-3-[(2S,4S,5S)-5-[(2S,4R,5S)-6-(acetyloxymethyl)-5-[(2S,4S,5R)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4-methyl-5-[(2S,4R,5R)-3,5,6-trimethyl-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-4-methyloxan-2-yl]oxy-3,6-dimethyl-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-methyloxan-2-yl]methyl acetate
CID 158664687
[(3S,4R,5R,6S)-3-[(2S,3R,4S,5R)-5-acetyloxy-6-(acetyloxymethyl)-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 72548906
CID 147557919
CID 147557919
[(3R,4S,6S)-6-[(3R,4R,6S)-6-[(2R,3S,6R)-2-(acetyloxymethyl)-6-[(2S,3R,6R)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-methoxy-4,5-dimethyloxan-3-yl]oxy-4-methoxy-2,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-5-azido-3,4-dimethyloxan-2-yl]methyl acetate
CID 58302095
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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate (CID 118944828) is [(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate is CCC1O[C@H](O[C@@H]2C(C(C)=O)O[C@@H](O[C@@H]3C(CC)O[C@H](O[C@@H]4C(C(C)=O)O[C@@H](O[C@@H]5C(COC(C)=O)O[C@H](OC)[C@@H](N=[N+]=[N-])C5C)[C@@H](OC(=O)c5ccccc5)C4C)[C@@H](N=[N+]=[N-])C3C)[C@@H](C)C2C)[C@@H](N=[N+]=[N-])C(C)[C@@H]1C.
What is the InChIKey of [(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate?
The InChIKey is CZBJOCMGCVBXNB-QHMMNGLVSA-N. The full InChI is InChI=1S/C51H75N9O16/c1-14-33-22(3)23(4)36(55-58-52)49(67-33)73-41-24(5)25(6)47(75-44(41)29(10)61)71-39-27(8)38(57-60-54)50(68-34(39)15-2)74-42-28(9)43(70-46(64)32-19-17-16-18-20-32)51(76-45(42)30(11)62)72-40-26(7)37(56-59-53)48(65-13)69-35(40)21-66-31(12)63/h16-20,22-28,33-45,47-51H,14-15,21H2,1-13H3/t22-,23?,24?,25-,26?,27?,28?,33?,34?,35?,36-,37-,38-,39-,40-,41-,42-,43-,44?,45?,47+,48-,49+,50+,51+/m0/s1.
What are the key properties of [(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate?
[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate has a molecular weight of 1070.21 g/mol, XLogP of 8.07, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate is sourced from PubChem (CID 118944828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).