methyl 9-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxynonanoate

C30H53NO17 — CID 67680768

About methyl 9-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxynonanoate

methyl 9-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxynonanoate (PubChem CID 67680768) has the molecular formula C30H53NO17 and a molecular weight of 699.74 g/mol. Its IUPAC name is methyl 9-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxynonanoate.

Molecular Properties

• Compound Name: methyl 9-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxynonanoate
• PubChem CID: 67680768
• Molecular Formula: C30H53NO17
• Molecular Weight: 699.74 g/mol
• Exact Mass: 699.33
• IUPAC Name: methyl 9-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxynonanoate
• SMILES: COC(=O)CCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O
• InChI: InChI=1S/C30H53NO17/c1-14-20(35)24(39)27(48-29-19(31-15(2)33)23(38)21(36)16(12-32)47-29)30(45-14)44-13-17-22(37)25(40)26(28(41)46-17)43-11-9-7-5-4-6-8-10-18(34)42-3/h14,16-17,19-30,32,35-41H,4-13H2,1-3H3,(H,31,33)/t14-,16-,17-,19-,20-,21-,22-,23-,24+,25+,26-,27+,28-,29+,30+/m1/s1
• InChIKey: PCAROAQIVJFFRV-QMOPZKKSSA-N
• XLogP: -3.47
• TPSA: 272.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.74
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxynonanoate?

The IUPAC name of methyl 9-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxynonanoate (CID 67680768) is methyl 9-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxynonanoate.

What is the SMILES notation for methyl 9-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxynonanoate?

The canonical SMILES for methyl 9-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]1O.

What is the InChIKey of methyl 9-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxynonanoate?

The InChIKey is PCAROAQIVJFFRV-QMOPZKKSSA-N. The full InChI is InChI=1S/C30H53NO17/c1-14-20(35)24(39)27(48-29-19(31-15(2)33)23(38)21(36)16(12-32)47-29)30(45-14)44-13-17-22(37)25(40)26(28(41)46-17)43-11-9-7-5-4-6-8-10-18(34)42-3/h14,16-17,19-30,32,35-41H,4-13H2,1-3H3,(H,31,33)/t14-,16-,17-,19-,20-,21-,22-,23-,24+,25+,26-,27+,28-,29+,30+/m1/s1.

What are the key properties of methyl 9-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxynonanoate?

methyl 9-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxynonanoate has a molecular weight of 699.74 g/mol, XLogP of -3.47, 17 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]oxynonanoate is sourced from PubChem (CID 67680768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).