[(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate

C85H109N3O18 — CID 58030360

About [(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate

[(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate (PubChem CID 58030360) has the molecular formula C85H109N3O18 and a molecular weight of 1460.81 g/mol. Its IUPAC name is [(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
• PubChem CID: 58030360
• Molecular Formula: C85H109N3O18
• Molecular Weight: 1460.81 g/mol
• Exact Mass: 1459.77
• IUPAC Name: [(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
• SMILES: CCC1O[C@@H](OC2[C@H](OCC3O[C@@H](O[C@H]4C(COCc5ccccc5)O[C@@H](OC5C(OCc6ccccc6)C(OCc6ccccc6)C(OCc6ccccc6)[C@@H]6OC(C)(C)O[C@@H]56)C(N=[N+]=[N-])[C@H]4C)C(OCc4ccccc4)[C@@H](C)[C@H]3C)OC(COCc3ccccc3)[C@H](C)[C@@H]2C)C(OC(C)=O)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C85H109N3O18/c1-12-66-52(2)56(6)74(97-59(9)89)84(98-66)103-73-57(7)54(4)67(49-90-43-60-31-19-13-20-32-60)99-82(73)96-51-68-53(3)55(5)72(92-45-62-35-23-15-24-36-62)83(100-68)102-71-58(8)70(87-88-86)81(101-69(71)50-91-44-61-33-21-14-22-34-61)104-78-76(94-47-64-39-27-17-28-40-64)75(93-46-63-37-25-16-26-38-63)77(79-80(78)106-85(10,11)105-79)95-48-65-41-29-18-30-42-65/h13-42,52-58,66-84H,12,43-51H2,1-11H3/t52-,53-,54-,55+,56+,57+,58-,66?,67?,68?,69?,70?,71-,72?,73?,74?,75?,76?,77?,78?,79+,80+,81+,82-,83+,84+/m1/s1
• InChIKey: DAEACSJRMGFRTF-WPCMZQEUSA-N
• XLogP: 14.84
• TPSA: 222.74 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1460.81
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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 [(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?

The IUPAC name of [(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate (CID 58030360) is [(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?

The canonical SMILES for [(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate is CCC1O[C@@H](OC2[C@H](OCC3O[C@@H](O[C@H]4C(COCc5ccccc5)O[C@@H](OC5C(OCc6ccccc6)C(OCc6ccccc6)C(OCc6ccccc6)[C@@H]6OC(C)(C)O[C@@H]56)C(N=[N+]=[N-])[C@H]4C)C(OCc4ccccc4)[C@@H](C)[C@H]3C)OC(COCc3ccccc3)[C@H](C)[C@@H]2C)C(OC(C)=O)[C@@H](C)[C@H]1C.

What is the InChIKey of [(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?

The InChIKey is DAEACSJRMGFRTF-WPCMZQEUSA-N. The full InChI is InChI=1S/C85H109N3O18/c1-12-66-52(2)56(6)74(97-59(9)89)84(98-66)103-73-57(7)54(4)67(49-90-43-60-31-19-13-20-32-60)99-82(73)96-51-68-53(3)55(5)72(92-45-62-35-23-15-24-36-62)83(100-68)102-71-58(8)70(87-88-86)81(101-69(71)50-91-44-61-33-21-14-22-34-61)104-78-76(94-47-64-39-27-17-28-40-64)75(93-46-63-37-25-16-26-38-63)77(79-80(78)106-85(10,11)105-79)95-48-65-41-29-18-30-42-65/h13-42,52-58,66-84H,12,43-51H2,1-11H3/t52-,53-,54-,55+,56+,57+,58-,66?,67?,68?,69?,70?,71-,72?,73?,74?,75?,76?,77?,78?,79+,80+,81+,82-,83+,84+/m1/s1.

What are the key properties of [(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?

[(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 1460.81 g/mol, XLogP of 14.84, 32 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 58030360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).