[(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate

C72H118O9 — CID 87571157

About [(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate

[(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 87571157) has the molecular formula C72H118O9 and a molecular weight of 1127.73 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
• PubChem CID: 87571157
• Molecular Formula: C72H118O9
• Molecular Weight: 1127.73 g/mol
• Exact Mass: 1126.88
• IUPAC Name: [(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC[C@H](COCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C72H118O9/c1-55(2)27-21-29-57(5)31-23-33-59(7)35-25-37-61(9)45-47-74-52-67(76-48-46-62(10)38-26-36-60(8)34-24-32-58(6)30-22-28-56(3)4)53-79-72-71(80-63(11)73)70(78-51-66-43-19-14-20-44-66)69(77-50-65-41-17-13-18-42-65)68(81-72)54-75-49-64-39-15-12-16-40-64/h12-20,39-44,55-62,67-72H,21-38,45-54H2,1-11H3/t57-,58-,59+,60+,61+,62+,67+,68-,69-,70+,71+,72+/m1/s1
• InChIKey: XUFGUSAUFZNHGL-ZJBBVDKYSA-N
• XLogP: 18.38
• TPSA: 90.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 47
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.73
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 87571157) is [(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC[C@H](COCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)OCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?

The InChIKey is XUFGUSAUFZNHGL-ZJBBVDKYSA-N. The full InChI is InChI=1S/C72H118O9/c1-55(2)27-21-29-57(5)31-23-33-59(7)35-25-37-61(9)45-47-74-52-67(76-48-46-62(10)38-26-36-60(8)34-24-32-58(6)30-22-28-56(3)4)53-79-72-71(80-63(11)73)70(78-51-66-43-19-14-20-44-66)69(77-50-65-41-17-13-18-42-65)68(81-72)54-75-49-64-39-15-12-16-40-64/h12-20,39-44,55-62,67-72H,21-38,45-54H2,1-11H3/t57-,58-,59+,60+,61+,62+,67+,68-,69-,70+,71+,72+/m1/s1.

What are the key properties of [(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate?

[(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 1127.73 g/mol, XLogP of 18.38, 47 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-2-[(2S)-2,3-bis[(3S,7S,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 87571157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).