[(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

C55H63N19O24 — CID 89156049

IUPAC[(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
SMILESCC(=O)OC1C(N=[N+]=[N-])C=C[C@@H](O[C@H]2OC(CN=[N+]=[N-])[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C1O[C@@H]1O[C@H](CO[C@@H]2OC(CN=[N+]=[N-])[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2N)C(O[C@H]2OC(CN=[N+]=[N-])[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C1OC(C)=O
InChIInChI=1S/C55H63N19O24/c1-23(75)84-40-31(66-72-60)17-18-32(90-53-38(67-73-61)47(87-26(4)78)43(85-24(2)76)34(92-53)20-64-70-58)41(40)98-55-49(89-28(6)80)45(97-54-39(68-74-62)48(88-27(5)79)44(86-25(3)77)35(93-54)21-65-71-59)36(94-55)22-83-52-37(56)46(96-51(82)30-15-11-8-12-16-30)42(33(91-52)19-63-69-57)95-50(81)29-13-9-7-10-14-29/h7-18,31-49,52-55H,19-22,56H2,1-6H3/t31?,32-,33?,34?,35?,36-,37?,38?,39?,40?,41?,42-,43-,44-,45?,46?,47?,48?,49?,52-,53+,54-,55+/m1/s1
InChIKeyMMQBAGHYHYMMQZ-VVNBUGBJSA-N
MW1374.22 g/mol
LogP4.96
Rot. Bonds28

About [(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

[(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 (PubChem CID 89156049) has the molecular formula C55H63N19O24 and a molecular weight of 1374.22 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89156049
Molecular FormulaC55H63N19O24
Molecular Weight1374.22 g/mol
Exact Mass1373.43
IUPAC Name[(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
SMILESCC(=O)OC1C(N=[N+]=[N-])C=C[C@@H](O[C@H]2OC(CN=[N+]=[N-])[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C1O[C@@H]1O[C@H](CO[C@@H]2OC(CN=[N+]=[N-])[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2N)C(O[C@H]2OC(CN=[N+]=[N-])[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C1OC(C)=O
InChIInChI=1S/C55H63N19O24/c1-23(75)84-40-31(66-72-60)17-18-32(90-53-38(67-73-61)47(87-26(4)78)43(85-24(2)76)34(92-53)20-64-70-58)41(40)98-55-49(89-28(6)80)45(97-54-39(68-74-62)48(88-27(5)79)44(86-25(3)77)35(93-54)21-65-71-59)36(94-55)22-83-52-37(56)46(96-51(82)30-15-11-8-12-16-30)42(33(91-52)19-63-69-57)95-50(81)29-13-9-7-10-14-29/h7-18,31-49,52-55H,19-22,56H2,1-6H3/t31?,32-,33?,34?,35?,36-,37?,38?,39?,40?,41?,42-,43-,44-,45?,46?,47?,48?,49?,52-,53+,54-,55+/m1/s1
InChIKeyMMQBAGHYHYMMQZ-VVNBUGBJSA-N
XLogP4.96
TPSA602.82 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001374.22
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(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 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

[(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
CID 158246548
CID 158246548
[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
CID 4317109
[(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,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
[(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
[(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
[(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
[(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
[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 102025990
[(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 101264141

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1C(N=[N+]=[N-])C=C[C@@H](O[C@H]2OC(CN=[N+]=[N-])[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C1O[C@@H]1O[C@H](CO[C@@H]2OC(CN=[N+]=[N-])[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2N)C(O[C@H]2OC(CN=[N+]=[N-])[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is MMQBAGHYHYMMQZ-VVNBUGBJSA-N. The full InChI is InChI=1S/C55H63N19O24/c1-23(75)84-40-31(66-72-60)17-18-32(90-53-38(67-73-61)47(87-26(4)78)43(85-24(2)76)34(92-53)20-64-70-58)41(40)98-55-49(89-28(6)80)45(97-54-39(68-74-62)48(88-27(5)79)44(86-25(3)77)35(93-54)21-65-71-59)36(94-55)22-83-52-37(56)46(96-51(82)30-15-11-8-12-16-30)42(33(91-52)19-63-69-57)95-50(81)29-13-9-7-10-14-29/h7-18,31-49,52-55H,19-22,56H2,1-6H3/t31?,32-,33?,34?,35?,36-,37?,38?,39?,40?,41?,42-,43-,44-,45?,46?,47?,48?,49?,52-,53+,54-,55+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1374.22 g/mol, XLogP of 4.96, 28 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89156049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).