[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate

C66H83NO22 — CID 22813379

About [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate

[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate (PubChem CID 22813379) has the molecular formula C66H83NO22 and a molecular weight of 1242.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate
• PubChem CID: 22813379
• Molecular Formula: C66H83NO22
• Molecular Weight: 1242.37 g/mol
• Exact Mass: 1241.54
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate
• SMILES: COC(=O)CCCCCCCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OC(C)=O)[C@H]1NC(C)=O
• InChI: InChI=1S/C66H83NO22/c1-41-55(78-36-47-26-16-12-17-27-47)59(79-37-48-28-18-13-19-29-48)61(80-38-49-30-20-14-21-31-49)65(82-41)89-62-60(85-46(6)72)57(83-44(4)70)51(39-77-43(3)69)87-66(62)88-56-52(40-81-63(74)50-32-22-15-23-33-50)86-64(54(67-42(2)68)58(56)84-45(5)71)76-35-25-11-9-8-10-24-34-53(73)75-7/h12-23,26-33,41,51-52,54-62,64-66H,8-11,24-25,34-40H2,1-7H3,(H,67,68)/t41-,51+,52+,54+,55+,56+,57-,58+,59+,60-,61-,62+,64+,65-,66+/m0/s1
• InChIKey: VTCICXPBPRJAFV-FZVMYNACSA-N
• XLogP: 7.35
• TPSA: 269.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.37
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate (CID 22813379) is [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate is COC(=O)CCCCCCCCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OC(C)=O)[C@H]1NC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate?

The InChIKey is VTCICXPBPRJAFV-FZVMYNACSA-N. The full InChI is InChI=1S/C66H83NO22/c1-41-55(78-36-47-26-16-12-17-27-47)59(79-37-48-28-18-13-19-29-48)61(80-38-49-30-20-14-21-31-49)65(82-41)89-62-60(85-46(6)72)57(83-44(4)70)51(39-77-43(3)69)87-66(62)88-56-52(40-81-63(74)50-32-22-15-23-33-50)86-64(54(67-42(2)68)58(56)84-45(5)71)76-35-25-11-9-8-10-24-34-53(73)75-7/h12-23,26-33,41,51-52,54-62,64-66H,8-11,24-25,34-40H2,1-7H3,(H,67,68)/t41-,51+,52+,54+,55+,56+,57-,58+,59+,60-,61-,62+,64+,65-,66+/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate?

[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate has a molecular weight of 1242.37 g/mol, XLogP of 7.35, 32 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]oxy-6-(9-methoxy-9-oxononoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 22813379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).