(3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

C26H42N12O14 — CID 121343044

IUPAC(3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILES[N-]=[N+]=NCC1O[C@H](O[C@@H]2C(N=[N+]=[N-])C[C@@H](N=[N+]=[N-])[C@@H](OC3O[C@@H]4COCCOCCOCCOCCO[C@H]4C(N=[N+]=[N-])[C@H]3O)C2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H42N12O14/c27-35-31-10-14-17(39)19(41)20(42)26(49-14)52-23-13(33-37-29)9-12(32-36-28)22(21(23)43)51-25-18(40)16(34-38-30)24-15(50-25)11-47-6-5-45-2-1-44-3-4-46-7-8-48-24/h12-26,39-43H,1-11H2/t12-,13?,14?,15-,16?,17-,18-,19+,20?,21?,22-,23-,24-,25?,26-/m1/s1
InChIKeyUDQPVCUENXXHMR-GNQMOZAASA-N
MW746.69 g/mol
LogP-0.77
Rot. Bonds9

About (3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

(3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (PubChem CID 121343044) has the molecular formula C26H42N12O14 and a molecular weight of 746.69 g/mol. Its IUPAC name is (3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
PubChem CID121343044
Molecular FormulaC26H42N12O14
Molecular Weight746.69 g/mol
Exact Mass746.29
IUPAC Name(3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
SMILES[N-]=[N+]=NCC1O[C@H](O[C@@H]2C(N=[N+]=[N-])C[C@@H](N=[N+]=[N-])[C@@H](OC3O[C@@H]4COCCOCCOCCOCCO[C@H]4C(N=[N+]=[N-])[C@H]3O)C2O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H42N12O14/c27-35-31-10-14-17(39)19(41)20(42)26(49-14)52-23-13(33-37-29)9-12(32-36-28)22(21(23)43)51-25-18(40)16(34-38-30)24-15(50-25)11-47-6-5-45-2-1-44-3-4-46-7-8-48-24/h12-26,39-43H,1-11H2/t12-,13?,14?,15-,16?,17-,18-,19+,20?,21?,22-,23-,24-,25?,26-/m1/s1
InChIKeyUDQPVCUENXXHMR-GNQMOZAASA-N
XLogP-0.77
TPSA379.26 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.69
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

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 (3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The IUPAC name of (3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol (CID 121343044) is (3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The canonical SMILES for (3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is [N-]=[N+]=NCC1O[C@H](O[C@@H]2C(N=[N+]=[N-])C[C@@H](N=[N+]=[N-])[C@@H](OC3O[C@@H]4COCCOCCOCCOCCO[C@H]4C(N=[N+]=[N-])[C@H]3O)C2O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
The InChIKey is UDQPVCUENXXHMR-GNQMOZAASA-N. The full InChI is InChI=1S/C26H42N12O14/c27-35-31-10-14-17(39)19(41)20(42)26(49-14)52-23-13(33-37-29)9-12(32-36-28)22(21(23)43)51-25-18(40)16(34-38-30)24-15(50-25)11-47-6-5-45-2-1-44-3-4-46-7-8-48-24/h12-26,39-43H,1-11H2/t12-,13?,14?,15-,16?,17-,18-,19+,20?,21?,22-,23-,24-,25?,26-/m1/s1.
What are the key properties of (3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol?
(3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol has a molecular weight of 746.69 g/mol, XLogP of -0.77, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-2-(azidomethyl)-6-[(1R,3R,4R)-4,6-diazido-3-[[(1S,16R,19R)-20-azido-19-hydroxy-2,5,8,11,14,17-hexaoxabicyclo[14.4.0]icosan-18-yl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 121343044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).