methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate

C63H79NO15 — CID 21307840

About methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate

methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate (PubChem CID 21307840) has the molecular formula C63H79NO15 and a molecular weight of 1090.32 g/mol. Its IUPAC name is methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate.

Molecular Properties

• Compound Name: methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
• PubChem CID: 21307840
• Molecular Formula: C63H79NO15
• Molecular Weight: 1090.32 g/mol
• Exact Mass: 1089.54
• IUPAC Name: methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
• SMILES: COC(=O)CCCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](C)C[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H]1NC(=O)c1ccccc1
• InChI: InChI=1S/C63H79NO15/c1-43-37-50(65)54(67)62(75-43)78-56-51(42-70-38-45-25-13-8-14-26-45)77-61(71-36-24-7-5-4-6-23-35-52(66)69-3)53(64-60(68)49-33-21-12-22-34-49)57(56)79-63-59(74-41-48-31-19-11-20-32-48)58(73-40-47-29-17-10-18-30-47)55(44(2)76-63)72-39-46-27-15-9-16-28-46/h8-22,25-34,43-44,50-51,53-59,61-63,65,67H,4-7,23-24,35-42H2,1-3H3,(H,64,68)/t43-,44+,50+,51-,53-,54-,55-,56-,57-,58-,59+,61-,62+,63+/m1/s1
• InChIKey: DVASMLGAFZIPEF-COHPGOJPSA-N
• XLogP: 8.78
• TPSA: 188.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.32
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate?

The IUPAC name of methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate (CID 21307840) is methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate.

What is the SMILES notation for methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate?

The canonical SMILES for methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](C)C[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H]1NC(=O)c1ccccc1.

What is the InChIKey of methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate?

The InChIKey is DVASMLGAFZIPEF-COHPGOJPSA-N. The full InChI is InChI=1S/C63H79NO15/c1-43-37-50(65)54(67)62(75-43)78-56-51(42-70-38-45-25-13-8-14-26-45)77-61(71-36-24-7-5-4-6-23-35-52(66)69-3)53(64-60(68)49-33-21-12-22-34-49)57(56)79-63-59(74-41-48-31-19-11-20-32-48)58(73-40-47-29-17-10-18-30-47)55(44(2)76-63)72-39-46-27-15-9-16-28-46/h8-22,25-34,43-44,50-51,53-59,61-63,65,67H,4-7,23-24,35-42H2,1-3H3,(H,64,68)/t43-,44+,50+,51-,53-,54-,55-,56-,57-,58-,59+,61-,62+,63+/m1/s1.

What are the key properties of methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate?

methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate has a molecular weight of 1090.32 g/mol, XLogP of 8.78, 29 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(2R,3R,4R,5S,6R)-3-benzamido-5-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate is sourced from PubChem (CID 21307840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).