methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate

C69H95NO21 — CID 100993972

About methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate (PubChem CID 100993972) has the molecular formula C69H95NO21 and a molecular weight of 1274.50 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate
• PubChem CID: 100993972
• Molecular Formula: C69H95NO21
• Molecular Weight: 1274.50 g/mol
• Exact Mass: 1273.64
• IUPAC Name: methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO[C@@]2(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C69H95NO21/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36-43-81-67-63(90-66(78)54-41-34-29-35-42-54)62(89-65(77)53-39-32-28-33-40-53)60(88-64(76)52-37-30-27-31-38-52)57(87-67)46-83-69(68(79)80-7)44-55(84-49(4)73)58(70-47(2)71)61(91-69)59(86-51(6)75)56(85-50(5)74)45-82-48(3)72/h27-35,37-42,55-63,67H,8-26,36,43-46H2,1-7H3,(H,70,71)/t55-,56+,57+,58+,59+,60+,61+,62-,63+,67+,69-/m0/s1
• InChIKey: XWHYTLUVHNCCQF-LHVDTZCBSA-N
• XLogP: 10.76
• TPSA: 276.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.50
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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 methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate (CID 100993972) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate is CCCCCCCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO[C@@]2(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate?

The InChIKey is XWHYTLUVHNCCQF-LHVDTZCBSA-N. The full InChI is InChI=1S/C69H95NO21/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-36-43-81-67-63(90-66(78)54-41-34-29-35-42-54)62(89-65(77)53-39-32-28-33-40-53)60(88-64(76)52-37-30-27-31-38-52)57(87-67)46-83-69(68(79)80-7)44-55(84-49(4)73)58(70-47(2)71)61(91-69)59(86-51(6)75)56(85-50(5)74)45-82-48(3)72/h27-35,37-42,55-63,67H,8-26,36,43-46H2,1-7H3,(H,70,71)/t55-,56+,57+,58+,59+,60+,61+,62-,63+,67+,69-/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate?

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate has a molecular weight of 1274.50 g/mol, XLogP of 10.76, 40 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-docosoxyoxan-2-yl]methoxy]oxane-2-carboxylate is sourced from PubChem (CID 100993972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).