[(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate

C95H136O21 — CID 118546671

About [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate

[(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 118546671) has the molecular formula C95H136O21 and a molecular weight of 1614.11 g/mol. Its IUPAC name is [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate
• PubChem CID: 118546671
• Molecular Formula: C95H136O21
• Molecular Weight: 1614.11 g/mol
• Exact Mass: 1612.96
• IUPAC Name: [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate
• SMILES: CCC1O[C@H](OCC2O[C@@H](O[C@@H]3C(COCc4ccccc4)O[C@@H](OCc4ccccc4)[C@@H](C)C3C)[C@H](OCc3ccccc3)C(O[C@@H]3OC(CC)[C@H](C)[C@@H](C)C3O[C@@H]3OC(CC)[C@@H](C)C(C)[C@@H]3C)[C@@H]2O)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@@H](O[C@@H]3OC(COCc4ccccc4)[C@H](C)C(C)[C@@H]3OC(C)=O)C(C)[C@@H]2C)C(C)[C@@H]1C
• InChI: InChI=1S/C95H136O21/c1-18-74-56(5)55(4)65(14)90(105-74)115-86-61(10)58(7)76(20-3)107-94(86)116-87-81(97)78(109-95(88(87)101-49-72-42-32-24-33-43-72)113-82-63(12)66(15)89(102-50-73-44-34-25-35-45-73)110-79(82)52-99-47-70-38-28-22-29-39-70)54-103-92-84(60(9)57(6)75(19-2)106-92)114-91-67(16)64(13)83(80(111-91)53-100-48-71-40-30-23-31-41-71)112-93-85(104-68(17)96)62(11)59(8)77(108-93)51-98-46-69-36-26-21-27-37-69/h21-45,55-67,74-95,97H,18-20,46-54H2,1-17H3/t55?,56-,57-,58+,59+,60?,61+,62?,63?,64?,65-,66-,67-,74?,75?,76?,77?,78?,79?,80?,81+,82-,83-,84+,85-,86?,87?,88+,89+,90-,91-,92-,93-,94-,95-/m0/s1
• InChIKey: DZXUOAVSKLUYOI-OSTIGIEHSA-N
• XLogP: 16.25
• TPSA: 212.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 35
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1614.11
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 118546671) is [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate is CCC1O[C@H](OCC2O[C@@H](O[C@@H]3C(COCc4ccccc4)O[C@@H](OCc4ccccc4)[C@@H](C)C3C)[C@H](OCc3ccccc3)C(O[C@@H]3OC(CC)[C@H](C)[C@@H](C)C3O[C@@H]3OC(CC)[C@@H](C)C(C)[C@@H]3C)[C@@H]2O)[C@H](O[C@@H]2OC(COCc3ccccc3)[C@@H](O[C@@H]3OC(COCc4ccccc4)[C@H](C)C(C)[C@@H]3OC(C)=O)C(C)[C@@H]2C)C(C)[C@@H]1C.

What is the InChIKey of [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate?

The InChIKey is DZXUOAVSKLUYOI-OSTIGIEHSA-N. The full InChI is InChI=1S/C95H136O21/c1-18-74-56(5)55(4)65(14)90(105-74)115-86-61(10)58(7)76(20-3)107-94(86)116-87-81(97)78(109-95(88(87)101-49-72-42-32-24-33-43-72)113-82-63(12)66(15)89(102-50-73-44-34-25-35-45-73)110-79(82)52-99-47-70-38-28-22-29-39-70)54-103-92-84(60(9)57(6)75(19-2)106-92)114-91-67(16)64(13)83(80(111-91)53-100-48-71-40-30-23-31-41-71)112-93-85(104-68(17)96)62(11)59(8)77(108-93)51-98-46-69-36-26-21-27-37-69/h21-45,55-67,74-95,97H,18-20,46-54H2,1-17H3/t55?,56-,57-,58+,59+,60?,61+,62?,63?,64?,65-,66-,67-,74?,75?,76?,77?,78?,79?,80?,81+,82-,83-,84+,85-,86?,87?,88+,89+,90-,91-,92-,93-,94-,95-/m0/s1.

What are the key properties of [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate?

[(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 1614.11 g/mol, XLogP of 16.25, 35 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 118546671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).