(1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol

C74H79N3O15 — CID 11240319

About (1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol

(1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol (PubChem CID 11240319) has the molecular formula C74H79N3O15 and a molecular weight of 1250.45 g/mol. Its IUPAC name is (1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
• PubChem CID: 11240319
• Molecular Formula: C74H79N3O15
• Molecular Weight: 1250.45 g/mol
• Exact Mass: 1249.55
• IUPAC Name: (1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
• SMILES: [N-]=[N+]=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](CO)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C74H79N3O15/c75-77-76-61-66(83-44-53-29-13-3-14-30-53)65(91-74-72(88-49-58-39-23-8-24-40-58)69(85-46-55-33-17-5-18-34-55)64(59(41-78)89-74)82-43-52-27-11-2-12-28-52)60(50-81-42-51-25-9-1-10-26-51)90-73(61)92-68-63(80)62(79)67(84-45-54-31-15-4-16-32-54)70(86-47-56-35-19-6-20-36-56)71(68)87-48-57-37-21-7-22-38-57/h1-40,59-74,78-80H,41-50H2/t59-,60-,61-,62+,63-,64+,65-,66-,67+,68+,69+,70-,71-,72-,73-,74-/m1/s1
• InChIKey: IPEXIHUFZCXBRS-VBBWMPFYSA-N
• XLogP: 10.93
• TPSA: 220.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.45
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol?

The IUPAC name of (1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol (CID 11240319) is (1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol.

What is the SMILES notation for (1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol?

The canonical SMILES for (1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol is [N-]=[N+]=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O[C@H]2O[C@H](CO)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of (1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol?

The InChIKey is IPEXIHUFZCXBRS-VBBWMPFYSA-N. The full InChI is InChI=1S/C74H79N3O15/c75-77-76-61-66(83-44-53-29-13-3-14-30-53)65(91-74-72(88-49-58-39-23-8-24-40-58)69(85-46-55-33-17-5-18-34-55)64(59(41-78)89-74)82-43-52-27-11-2-12-28-52)60(50-81-42-51-25-9-1-10-26-51)90-73(61)92-68-63(80)62(79)67(84-45-54-31-15-4-16-32-54)70(86-47-56-35-19-6-20-36-56)71(68)87-48-57-37-21-7-22-38-57/h1-40,59-74,78-80H,41-50H2/t59-,60-,61-,62+,63-,64+,65-,66-,67+,68+,69+,70-,71-,72-,73-,74-/m1/s1.

What are the key properties of (1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol?

(1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol has a molecular weight of 1250.45 g/mol, XLogP of 10.93, 31 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol is sourced from PubChem (CID 11240319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).