methyl (2S,5S,6R)-4-acetyloxy-2-[(3S,4S)-5-benzoyloxy-2-(benzoyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-5-methyloxane-2-carboxylate

C41H48Cl3NO16 — CID 58519160

About methyl (2S,5S,6R)-4-acetyloxy-2-[(3S,4S)-5-benzoyloxy-2-(benzoyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-5-methyloxane-2-carboxylate

methyl (2S,5S,6R)-4-acetyloxy-2-[(3S,4S)-5-benzoyloxy-2-(benzoyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-5-methyloxane-2-carboxylate (PubChem CID 58519160) has the molecular formula C41H48Cl3NO16 and a molecular weight of 917.18 g/mol. Its IUPAC name is methyl (2S,5S,6R)-4-acetyloxy-2-[(3S,4S)-5-benzoyloxy-2-(benzoyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-5-methyloxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,5S,6R)-4-acetyloxy-2-[(3S,4S)-5-benzoyloxy-2-(benzoyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-5-methyloxane-2-carboxylate
• PubChem CID: 58519160
• Molecular Formula: C41H48Cl3NO16
• Molecular Weight: 917.18 g/mol
• Exact Mass: 915.20
• IUPAC Name: methyl (2S,5S,6R)-4-acetyloxy-2-[(3S,4S)-5-benzoyloxy-2-(benzoyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-5-methyloxane-2-carboxylate
• SMILES: [H]/N=C(/OC1OC(COC(=O)c2ccccc2)[C@H](C)[C@H](O[C@]2(C(=O)OC)CC(OC(C)=O)[C@H](C)[C@H]([C@H](C)[C@@H](COC(C)=O)OC(C)=O)O2)C1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C41H48Cl3NO16/c1-21-29(55-25(5)47)18-40(39(51)52-7,60-32(21)22(2)30(56-26(6)48)19-53-24(4)46)61-33-23(3)31(20-54-35(49)27-14-10-8-11-15-27)57-37(59-38(45)41(42,43)44)34(33)58-36(50)28-16-12-9-13-17-28/h8-17,21-23,29-34,37,45H,18-20H2,1-7H3/b45-38+/t21-,22+,23-,29?,30+,31?,32+,33-,34?,37?,40-/m0/s1
• InChIKey: XGSOUEMNOZDRNA-JWUYSXCZSA-N
• XLogP: 5.54
• TPSA: 218.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.18
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S,6R)-4-acetyloxy-2-[(3S,4S)-5-benzoyloxy-2-(benzoyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-5-methyloxane-2-carboxylate?

The IUPAC name of methyl (2S,5S,6R)-4-acetyloxy-2-[(3S,4S)-5-benzoyloxy-2-(benzoyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-5-methyloxane-2-carboxylate (CID 58519160) is methyl (2S,5S,6R)-4-acetyloxy-2-[(3S,4S)-5-benzoyloxy-2-(benzoyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-5-methyloxane-2-carboxylate.

What is the SMILES notation for methyl (2S,5S,6R)-4-acetyloxy-2-[(3S,4S)-5-benzoyloxy-2-(benzoyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-5-methyloxane-2-carboxylate?

The canonical SMILES for methyl (2S,5S,6R)-4-acetyloxy-2-[(3S,4S)-5-benzoyloxy-2-(benzoyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-5-methyloxane-2-carboxylate is [H]/N=C(/OC1OC(COC(=O)c2ccccc2)[C@H](C)[C@H](O[C@]2(C(=O)OC)CC(OC(C)=O)[C@H](C)[C@H]([C@H](C)[C@@H](COC(C)=O)OC(C)=O)O2)C1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.

What is the InChIKey of methyl (2S,5S,6R)-4-acetyloxy-2-[(3S,4S)-5-benzoyloxy-2-(benzoyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-5-methyloxane-2-carboxylate?

The InChIKey is XGSOUEMNOZDRNA-JWUYSXCZSA-N. The full InChI is InChI=1S/C41H48Cl3NO16/c1-21-29(55-25(5)47)18-40(39(51)52-7,60-32(21)22(2)30(56-26(6)48)19-53-24(4)46)61-33-23(3)31(20-54-35(49)27-14-10-8-11-15-27)57-37(59-38(45)41(42,43)44)34(33)58-36(50)28-16-12-9-13-17-28/h8-17,21-23,29-34,37,45H,18-20H2,1-7H3/b45-38+/t21-,22+,23-,29?,30+,31?,32+,33-,34?,37?,40-/m0/s1.

What are the key properties of methyl (2S,5S,6R)-4-acetyloxy-2-[(3S,4S)-5-benzoyloxy-2-(benzoyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-5-methyloxane-2-carboxylate?

methyl (2S,5S,6R)-4-acetyloxy-2-[(3S,4S)-5-benzoyloxy-2-(benzoyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-5-methyloxane-2-carboxylate has a molecular weight of 917.18 g/mol, XLogP of 5.54, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,5S,6R)-4-acetyloxy-2-[(3S,4S)-5-benzoyloxy-2-(benzoyloxymethyl)-3-methyl-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-6-[(2S,3S)-3,4-diacetyloxybutan-2-yl]-5-methyloxane-2-carboxylate is sourced from PubChem (CID 58519160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).