[(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate

C89H135N4O19PSi — CID 87435807

About [(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate

[(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate (PubChem CID 87435807) has the molecular formula C89H135N4O19PSi and a molecular weight of 1624.13 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate
• PubChem CID: 87435807
• Molecular Formula: C89H135N4O19PSi
• Molecular Weight: 1624.13 g/mol
• Exact Mass: 1622.92
• IUPAC Name: [(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate
• SMILES: C=CCOC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H](OC[C@H]2O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1OP1(=O)OCc2ccccc2CO1
• InChI: InChI=1S/C89H135N4O19PSi/c1-10-14-17-20-23-25-28-30-42-55-73(101-62-69-49-38-34-39-50-69)60-79(96)109-85-81(92-93-90)87(112-114(8,9)89(5,6)7)108-76(82(85)102-63-70-51-40-35-41-52-70)67-103-86-80(91-77(94)59-74(56-43-31-29-26-24-21-18-15-11-2)106-78(95)57-44-32-27-22-19-16-12-3)84(110-88(97)100-58-13-4)83(75(107-86)66-99-61-68-47-36-33-37-48-68)111-113(98)104-64-71-53-45-46-54-72(71)65-105-113/h13,33-41,45-54,73-76,80-87H,4,10-12,14-32,42-44,55-67H2,1-3,5-9H3,(H,91,94)/t73-,74-,75-,76-,80-,81-,82-,83-,84-,85-,86-,87+/m1/s1
• InChIKey: GWVGDVXFFUCWIH-GXIHZUKNSA-N
• XLogP: 21.56
• TPSA: 275.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 56
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1624.13
LogP ≤ 5	21.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate?

The IUPAC name of [(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate (CID 87435807) is [(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate.

What is the SMILES notation for [(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate?

The canonical SMILES for [(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate is C=CCOC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H](OC[C@H]2O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1OP1(=O)OCc2ccccc2CO1.

What is the InChIKey of [(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate?

The InChIKey is GWVGDVXFFUCWIH-GXIHZUKNSA-N. The full InChI is InChI=1S/C89H135N4O19PSi/c1-10-14-17-20-23-25-28-30-42-55-73(101-62-69-49-38-34-39-50-69)60-79(96)109-85-81(92-93-90)87(112-114(8,9)89(5,6)7)108-76(82(85)102-63-70-51-40-35-41-52-70)67-103-86-80(91-77(94)59-74(56-43-31-29-26-24-21-18-15-11-2)106-78(95)57-44-32-27-22-19-16-12-3)84(110-88(97)100-58-13-4)83(75(107-86)66-99-61-68-47-36-33-37-48-68)111-113(98)104-64-71-53-45-46-54-72(71)65-105-113/h13,33-41,45-54,73-76,80-87H,4,10-12,14-32,42-44,55-67H2,1-3,5-9H3,(H,91,94)/t73-,74-,75-,76-,80-,81-,82-,83-,84-,85-,86-,87+/m1/s1.

What are the key properties of [(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate?

[(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate has a molecular weight of 1624.13 g/mol, XLogP of 21.56, 56 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-4-prop-2-enoxycarbonyloxyoxan-2-yl]oxymethyl]-5-phenylmethoxyoxan-4-yl] (3R)-3-phenylmethoxytetradecanoate is sourced from PubChem (CID 87435807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).