(2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol

C60H64N12O11 — CID 11263308

IUPAC(2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol
SMILES[N-]=[N+]=NC[C@@H]1O[C@@H](O[C@H]2C(O)[C@@H](O[C@H]3O[C@H](CN=[N+]=[N-])[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C60H64N12O11/c61-69-65-32-48-53(74-34-40-19-7-1-8-20-40)55(76-36-42-23-11-3-12-24-42)57(78-38-44-27-15-5-16-28-44)59(80-48)82-51-46(67-71-63)31-47(68-72-64)52(50(51)73)83-60-58(79-39-45-29-17-6-18-30-45)56(77-37-43-25-13-4-14-26-43)54(49(81-60)33-66-70-62)75-35-41-21-9-2-10-22-41/h1-30,46-60,73H,31-39H2/t46-,47+,48-,49+,50?,51+,52-,53-,54+,55+,56-,57-,58+,59-,60+
InChIKeyRWNQLJKRMAUGKL-OTBNCWMHSA-N
MW1129.24 g/mol
LogP11.46
Rot. Bonds28

About (2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol

(2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol (PubChem CID 11263308) has the molecular formula C60H64N12O11 and a molecular weight of 1129.24 g/mol. Its IUPAC name is (2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol.

Molecular Properties

Compound Name(2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol
PubChem CID11263308
Molecular FormulaC60H64N12O11
Molecular Weight1129.24 g/mol
Exact Mass1128.48
IUPAC Name(2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol
SMILES[N-]=[N+]=NC[C@@H]1O[C@@H](O[C@H]2C(O)[C@@H](O[C@H]3O[C@H](CN=[N+]=[N-])[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C60H64N12O11/c61-69-65-32-48-53(74-34-40-19-7-1-8-20-40)55(76-36-42-23-11-3-12-24-42)57(78-38-44-27-15-5-16-28-44)59(80-48)82-51-46(67-71-63)31-47(68-72-64)52(50(51)73)83-60-58(79-39-45-29-17-6-18-30-45)56(77-37-43-25-13-4-14-26-43)54(49(81-60)33-66-70-62)75-35-41-21-9-2-10-22-41/h1-30,46-60,73H,31-39H2/t46-,47+,48-,49+,50?,51+,52-,53-,54+,55+,56-,57-,58+,59-,60+
InChIKeyRWNQLJKRMAUGKL-OTBNCWMHSA-N
XLogP11.46
TPSA307.57 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.24
LogP ≤ 511.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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 (2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol with MolForge

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Related Compounds

(2R,3S,4R,5R,6R)-5-azido-2-(azidomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 101340195
(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxycyclohexan-1-ol
CID 11445417
[(2R,3R,4S,5R,6S)-2-(azidomethyl)-4,5-dibenzoyloxy-6-[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxan-3-yl] benzoate
CID 11194139
[(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
(2R,3R,4S,5R,6R)-2-(azidomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diazido-3-[(2S,3R,5S,6R)-4-azido-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxane
CID 156757120
4,6-diazido-3-[6-(azidomethyl)-4-fluoro-5-methyl-3-phenylmethoxyoxan-2-yl]oxycyclohexane-1,2-diol
CID 167683740
2-(azidomethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 22088767
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,3R,4R,5R,6R)-3-azido-6-(azidomethyl)-3-deuterio-4,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl] acetate
CID 134822669
[(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,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 46894843
(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-6-[(1S,2S,3S,4S,5R,6S)-2-hydroxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxyoxane-3,4-diol
CID 10919664
(1S,2S,3S,4R,5S,6S)-2-[(2S,3R,4R,5R,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11051363

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol?
The IUPAC name of (2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol (CID 11263308) is (2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol.
What is the SMILES notation for (2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol?
The canonical SMILES for (2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol is [N-]=[N+]=NC[C@@H]1O[C@@H](O[C@H]2C(O)[C@@H](O[C@H]3O[C@H](CN=[N+]=[N-])[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol?
The InChIKey is RWNQLJKRMAUGKL-OTBNCWMHSA-N. The full InChI is InChI=1S/C60H64N12O11/c61-69-65-32-48-53(74-34-40-19-7-1-8-20-40)55(76-36-42-23-11-3-12-24-42)57(78-38-44-27-15-5-16-28-44)59(80-48)82-51-46(67-71-63)31-47(68-72-64)52(50(51)73)83-60-58(79-39-45-29-17-6-18-30-45)56(77-37-43-25-13-4-14-26-43)54(49(81-60)33-66-70-62)75-35-41-21-9-2-10-22-41/h1-30,46-60,73H,31-39H2/t46-,47+,48-,49+,50?,51+,52-,53-,54+,55+,56-,57-,58+,59-,60+.
What are the key properties of (2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol?
(2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol has a molecular weight of 1129.24 g/mol, XLogP of 11.46, 28 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R)-3,5-diazido-2-[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-[(2S,3S,4R,5S,6S)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexan-1-ol is sourced from PubChem (CID 11263308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).