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

C84H96O17 — CID 173478054

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

[(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate (PubChem CID 173478054) has the molecular formula C84H96O17 and a molecular weight of 1377.67 g/mol. Its IUPAC name is [(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
• PubChem CID: 173478054
• Molecular Formula: C84H96O17
• Molecular Weight: 1377.67 g/mol
• Exact Mass: 1376.66
• IUPAC Name: [(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
• SMILES: CC(=O)OC1C(C)OC(C)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1OC(C)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O[C@@H]1OC(C)C(OCc2ccccc2)[C@H](O[C@H]2O[C@@H](COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C1C
• InChI: InChI=1S/C84H96O17/c1-56-71(99-83-80(93-54-69-45-29-14-30-46-69)78(92-53-68-43-27-13-28-44-68)76(90-51-66-39-23-11-24-40-66)70(98-83)55-86-47-62-31-15-7-16-32-62)72(87-48-63-33-17-8-18-34-63)58(3)95-82(56)101-81-77(91-52-67-41-25-12-26-42-67)73(88-49-64-35-19-9-20-36-64)59(4)96-84(81)100-79-74(89-50-65-37-21-10-22-38-65)57(2)94-60(5)75(79)97-61(6)85/h7-46,56-60,70-84H,47-55H2,1-6H3/t56?,57?,58?,59?,60?,70-,71+,72?,73-,74-,75?,76?,77-,78?,79-,80?,81?,82-,83+,84-/m0/s1
• InChIKey: QPPBCGOFEVMGJC-WUCDRMTPSA-N
• XLogP: 14.05
• TPSA: 164.75 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.67
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of [(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate (CID 173478054) is [(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate.

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

The canonical SMILES for [(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate is CC(=O)OC1C(C)OC(C)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1OC(C)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1O[C@@H]1OC(C)C(OCc2ccccc2)[C@H](O[C@H]2O[C@@H](COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C1C.

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

The InChIKey is QPPBCGOFEVMGJC-WUCDRMTPSA-N. The full InChI is InChI=1S/C84H96O17/c1-56-71(99-83-80(93-54-69-45-29-14-30-46-69)78(92-53-68-43-27-13-28-44-68)76(90-51-66-39-23-11-24-40-66)70(98-83)55-86-47-62-31-15-7-16-32-62)72(87-48-63-33-17-8-18-34-63)58(3)95-82(56)101-81-77(91-52-67-41-25-12-26-42-67)73(88-49-64-35-19-9-20-36-64)59(4)96-84(81)100-79-74(89-50-65-37-21-10-22-38-65)57(2)94-60(5)75(79)97-61(6)85/h7-46,56-60,70-84H,47-55H2,1-6H3/t56?,57?,58?,59?,60?,70-,71+,72?,73-,74-,75?,76?,77-,78?,79-,80?,81?,82-,83+,84-/m0/s1.

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

[(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 1377.67 g/mol, XLogP of 14.05, 32 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 173478054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).