[(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

C98H113NO23 — CID 90359646

About [(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

[(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 90359646) has the molecular formula C98H113NO23 and a molecular weight of 1672.97 g/mol. Its IUPAC name is [(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
• PubChem CID: 90359646
• Molecular Formula: C98H113NO23
• Molecular Weight: 1672.97 g/mol
• Exact Mass: 1671.77
• IUPAC Name: [(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
• SMILES: CC(=O)NC1[C@H](OC2[C@H](OC3[C@H](C)OC(C)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)OC(C)[C@H](OCc3ccccc3)[C@@H]2O[C@H]2O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)OC(CO)[C@@H](O)[C@@H]1O[C@@H]1OC(C)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OC(C)=O
• InChI: InChI=1S/C98H113NO23/c1-63-82(105-54-70-36-18-8-19-37-70)88(109-58-74-44-26-12-27-45-74)85(66(4)113-63)119-98-94(122-95-80(99-67(5)101)87(81(103)78(52-100)117-95)120-97-93(116-68(6)102)89(110-59-75-46-28-13-29-47-75)83(64(2)114-97)106-55-71-38-20-9-21-39-71)91(84(65(3)115-98)107-56-72-40-22-10-23-41-72)121-96-92(112-61-77-50-32-15-33-51-77)90(111-60-76-48-30-14-31-49-76)86(108-57-73-42-24-11-25-43-73)79(118-96)62-104-53-69-34-16-7-17-35-69/h7-51,63-66,78-98,100,103H,52-62H2,1-6H3,(H,99,101)/t63?,64?,65?,66-,78?,79-,80?,81+,82-,83-,84-,85?,86+,87+,88-,89-,90?,91-,92?,93?,94?,95-,96+,97-,98-/m0/s1
• InChIKey: YZOVLFBSHFEGEQ-HSPREAGFSA-N
• XLogP: 12.96
• TPSA: 262.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.97
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?

The IUPAC name of [(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (CID 90359646) is [(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

What is the SMILES notation for [(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?

The canonical SMILES for [(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is CC(=O)NC1[C@H](OC2[C@H](OC3[C@H](C)OC(C)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)OC(C)[C@H](OCc3ccccc3)[C@@H]2O[C@H]2O[C@@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)OC(CO)[C@@H](O)[C@@H]1O[C@@H]1OC(C)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1OC(C)=O.

What is the InChIKey of [(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?

The InChIKey is YZOVLFBSHFEGEQ-HSPREAGFSA-N. The full InChI is InChI=1S/C98H113NO23/c1-63-82(105-54-70-36-18-8-19-37-70)88(109-58-74-44-26-12-27-45-74)85(66(4)113-63)119-98-94(122-95-80(99-67(5)101)87(81(103)78(52-100)117-95)120-97-93(116-68(6)102)89(110-59-75-46-28-13-29-47-75)83(64(2)114-97)106-55-71-38-20-9-21-39-71)91(84(65(3)115-98)107-56-72-40-22-10-23-41-72)121-96-92(112-61-77-50-32-15-33-51-77)90(111-60-76-48-30-14-31-49-76)86(108-57-73-42-24-11-25-43-73)79(118-96)62-104-53-69-34-16-7-17-35-69/h7-51,63-66,78-98,100,103H,52-62H2,1-6H3,(H,99,101)/t63?,64?,65?,66-,78?,79-,80?,81+,82-,83-,84-,85?,86+,87+,88-,89-,90?,91-,92?,93?,94?,95-,96+,97-,98-/m0/s1.

What are the key properties of [(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?

[(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 1672.97 g/mol, XLogP of 12.96, 39 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 90359646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).