[(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate

C57H65N21O26 — CID 89126448

IUPAC[(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate
SMILESCC(=O)OCC1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3C(OC(C)=O)C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@H]3O[C@H]3OC(CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)C3N=[N+]=[N-])C(OC(C)=O)[C@H]2O[C@H]2O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C57H65N21O26/c1-23(79)88-21-36-38(69-76-62)46(100-52(86)30-14-10-8-11-15-30)51(101-53(87)31-16-12-9-13-17-31)56(98-36)89-22-37-45(103-55-40(71-78-64)48(94-28(6)84)44(92-26(4)82)35(97-55)20-66-73-59)50(95-29(7)85)57(99-37)104-49-41(90-24(2)80)32(67-74-60)18-33(68-75-61)42(49)102-54-39(70-77-63)47(93-27(5)83)43(91-25(3)81)34(96-54)19-65-72-58/h8-17,32-51,54-57H,18-22H2,1-7H3/t32?,33?,34?,35-,36?,37+,38+,39?,40?,41?,42+,43+,44+,45-,46-,47+,48?,49+,50?,51?,54+,55+,56+,57-/m0/s1
InChIKeyLFWYRLLPDCABIE-RNBKGPNJSA-N
MW1460.27 g/mol
LogP6.08
Rot. Bonds30

About [(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate

[(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate (PubChem CID 89126448) has the molecular formula C57H65N21O26 and a molecular weight of 1460.27 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate
PubChem CID89126448
Molecular FormulaC57H65N21O26
Molecular Weight1460.27 g/mol
Exact Mass1459.44
IUPAC Name[(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate
SMILESCC(=O)OCC1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3C(OC(C)=O)C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@H]3O[C@H]3OC(CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)C3N=[N+]=[N-])C(OC(C)=O)[C@H]2O[C@H]2O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C57H65N21O26/c1-23(79)88-21-36-38(69-76-62)46(100-52(86)30-14-10-8-11-15-30)51(101-53(87)31-16-12-9-13-17-31)56(98-36)89-22-37-45(103-55-40(71-78-64)48(94-28(6)84)44(92-26(4)82)35(97-55)20-66-73-59)50(95-29(7)85)57(99-37)104-49-41(90-24(2)80)32(67-74-60)18-33(68-75-61)42(49)102-54-39(70-77-63)47(93-27(5)83)43(91-25(3)81)34(96-54)19-65-72-58/h8-17,32-51,54-57H,18-22H2,1-7H3/t32?,33?,34?,35-,36?,37+,38+,39?,40?,41?,42+,43+,44+,45-,46-,47+,48?,49+,50?,51?,54+,55+,56+,57-/m0/s1
InChIKeyLFWYRLLPDCABIE-RNBKGPNJSA-N
XLogP6.08
TPSA651.86 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds30
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001460.27
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

CID 158246548
CID 158246548
[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-dibenzoyloxyoxan-2-yl]oxy-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl] benzoate
CID 11434805
[(3R,6R)-6-[[(2R,5S)-4-acetyloxy-5-[(2R,5R)-6-acetyloxy-5-azido-2-[(2R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohex-3-en-1-yl]oxy-3-[(2R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-5-amino-2-(azidomethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 89156049
[(2S)-2-acetyloxy-4,6-diazido-3-[(4R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 135016662
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl] acetate
CID 102318487
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 53376814
[(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
[(2R,3R,4S,5S)-4-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]oxy-5-[[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-methoxyoxolan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 57380903
[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-5-[(2R,3R,4R,5R,6R)-3-azido-4,5-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4,5-dibenzoyloxy-6-prop-2-enoxyoxan-2-yl]methyl benzoate
CID 132514488
[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3R,4R)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2R,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate
CID 59010949
[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate
CID 89003220
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
CID 11181802

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate?
The IUPAC name of [(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate (CID 89126448) is [(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate.
What is the SMILES notation for [(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate?
The canonical SMILES for [(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate is CC(=O)OCC1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3C(OC(C)=O)C(N=[N+]=[N-])CC(N=[N+]=[N-])[C@H]3O[C@H]3OC(CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)C3N=[N+]=[N-])C(OC(C)=O)[C@H]2O[C@H]2O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1N=[N+]=[N-].
What is the InChIKey of [(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate?
The InChIKey is LFWYRLLPDCABIE-RNBKGPNJSA-N. The full InChI is InChI=1S/C57H65N21O26/c1-23(79)88-21-36-38(69-76-62)46(100-52(86)30-14-10-8-11-15-30)51(101-53(87)31-16-12-9-13-17-31)56(98-36)89-22-37-45(103-55-40(71-78-64)48(94-28(6)84)44(92-26(4)82)35(97-55)20-66-73-59)50(95-29(7)85)57(99-37)104-49-41(90-24(2)80)32(67-74-60)18-33(68-75-61)42(49)102-54-39(70-77-63)47(93-27(5)83)43(91-25(3)81)34(96-54)19-65-72-58/h8-17,32-51,54-57H,18-22H2,1-7H3/t32?,33?,34?,35-,36?,37+,38+,39?,40?,41?,42+,43+,44+,45-,46-,47+,48?,49+,50?,51?,54+,55+,56+,57-/m0/s1.
What are the key properties of [(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate?
[(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate has a molecular weight of 1460.27 g/mol, XLogP of 6.08, 30 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate is sourced from PubChem (CID 89126448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).