[(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate

C42H48N10O17 — CID 174076993

IUPAC[(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate
SMILESCC(=O)N[C@@H]1CC(N=[N+]=[N-])[C@@H](O[C@H]2OC([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C(O[C@]2(OC(=O)c3ccccc3)CO[C@H](CN=[N+]=[N-])C2OC(=O)c2ccccc2)C1OC(C)=O
InChIInChI=1S/C42H48N10O17/c1-20(61-22(3)54)32-36(64-25(6)57)35(63-24(5)56)31(49-52-45)41(65-32)66-34-29(48-51-44)17-28(47-21(2)53)33(62-23(4)55)37(34)68-42(69-40(59)27-15-11-8-12-16-27)19-60-30(18-46-50-43)38(42)67-39(58)26-13-9-7-10-14-26/h7-16,20,28-38,41H,17-19H2,1-6H3,(H,47,53)/t20-,28-,29?,30-,31?,32?,33?,34-,35?,36-,37?,38?,41-,42+/m1/s1
InChIKeyJZLHFEHOKYFYLI-QCWBIGAJSA-N
MW964.90 g/mol
LogP3.98
Rot. Bonds18

About [(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate

[(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate (PubChem CID 174076993) has the molecular formula C42H48N10O17 and a molecular weight of 964.90 g/mol. Its IUPAC name is [(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate
PubChem CID174076993
Molecular FormulaC42H48N10O17
Molecular Weight964.90 g/mol
Exact Mass964.32
IUPAC Name[(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate
SMILESCC(=O)N[C@@H]1CC(N=[N+]=[N-])[C@@H](O[C@H]2OC([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C(O[C@]2(OC(=O)c3ccccc3)CO[C@H](CN=[N+]=[N-])C2OC(=O)c2ccccc2)C1OC(C)=O
InChIInChI=1S/C42H48N10O17/c1-20(61-22(3)54)32-36(64-25(6)57)35(63-24(5)56)31(49-52-45)41(65-32)66-34-29(48-51-44)17-28(47-21(2)53)33(62-23(4)55)37(34)68-42(69-40(59)27-15-11-8-12-16-27)19-60-30(18-46-50-43)38(42)67-39(58)26-13-9-7-10-14-26/h7-16,20,28-38,41H,17-19H2,1-6H3,(H,47,53)/t20-,28-,29?,30-,31?,32?,33?,34-,35?,36-,37?,38?,41-,42+/m1/s1
InChIKeyJZLHFEHOKYFYLI-QCWBIGAJSA-N
XLogP3.98
TPSA370.10 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.90
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,4S,5S)-2-[(1S,3R,6R)-2-acetyloxy-5-azido-6-[(2R,4S,5S)-3-azido-4,5-dimethyl-6-propan-2-yloxan-2-yl]oxy-3-benzamidocyclohexyl]oxy-5-(azidomethyl)-4-methyloxolan-3-yl] benzoate
CID 174076922
[(2R)-5-[(2R,3R,6R)-2-acetyloxy-3-[acetyl(propyl)amino]-5-azido-6-[(2S,4R,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-[(1S)-1-azidoethyl]-4-benzoyloxyoxolan-3-yl] benzoate
CID 126679567
[(3R,6R)-6-[[(2S)-2-acetyloxy-4-azidobutanoyl]amino]-4-azido-3-[(2S,3S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 174137642
[(1S,2S,3R,4S,6R)-2-acetyloxy-4-azido-3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-6-[[(2S)-2-phenylmethoxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl] acetate
CID 16681237
[(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
[(1S,2S,3R,4S,6R)-2-acetyloxy-6-azido-3-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-4-[[(2S)-2-phenylmethoxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl] acetate
CID 16681377
[(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
CID 158246548
CID 158246548
[(2R,3R,4R,5R,6R)-4-acetyloxy-5-azido-6-[(1R,2R,3S,4R,6S)-4-azido-2,3-dihydroxy-6-[[(2S)-2-phenylmethoxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]cyclohexyl]oxy-2-(azidomethyl)oxan-3-yl] acetate
CID 16681376
[(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
[(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)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate?
The IUPAC name of [(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate (CID 174076993) is [(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate?
The canonical SMILES for [(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate is CC(=O)N[C@@H]1CC(N=[N+]=[N-])[C@@H](O[C@H]2OC([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2N=[N+]=[N-])C(O[C@]2(OC(=O)c3ccccc3)CO[C@H](CN=[N+]=[N-])C2OC(=O)c2ccccc2)C1OC(C)=O.
What is the InChIKey of [(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate?
The InChIKey is JZLHFEHOKYFYLI-QCWBIGAJSA-N. The full InChI is InChI=1S/C42H48N10O17/c1-20(61-22(3)54)32-36(64-25(6)57)35(63-24(5)56)31(49-52-45)41(65-32)66-34-29(48-51-44)17-28(47-21(2)53)33(62-23(4)55)37(34)68-42(69-40(59)27-15-11-8-12-16-27)19-60-30(18-46-50-43)38(42)67-39(58)26-13-9-7-10-14-26/h7-16,20,28-38,41H,17-19H2,1-6H3,(H,47,53)/t20-,28-,29?,30-,31?,32?,33?,34-,35?,36-,37?,38?,41-,42+/m1/s1.
What are the key properties of [(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate?
[(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate has a molecular weight of 964.90 g/mol, XLogP of 3.98, 18 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[(3R,6R)-3-acetamido-2-acetyloxy-5-azido-6-[(2S,5S)-4,5-diacetyloxy-6-[(1R)-1-acetyloxyethyl]-3-azidooxan-2-yl]oxycyclohexyl]oxy-2-(azidomethyl)-4-benzoyloxyoxolan-3-yl] benzoate is sourced from PubChem (CID 174076993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).