[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate

C38H43NO12 — CID 23577062

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 23577062) has the molecular formula C38H43NO12 and a molecular weight of 705.76 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 23577062
• Molecular Formula: C38H43NO12
• Molecular Weight: 705.76 g/mol
• Exact Mass: 705.28
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate
• SMILES: CCc1ccc(Cc2ccc(N(C)C(=O)OCc3ccccc3)cc2O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1
• InChI: InChI=1S/C38H43NO12/c1-7-27-13-15-28(16-14-27)19-30-17-18-31(39(6)38(44)46-21-29-11-9-8-10-12-29)20-32(30)50-37-36(49-26(5)43)35(48-25(4)42)34(47-24(3)41)33(51-37)22-45-23(2)40/h8-18,20,33-37H,7,19,21-22H2,1-6H3/t33-,34-,35+,36-,37-/m1/s1
• InChIKey: FYTUMSZYPMKETR-KHKVHWIZSA-N
• XLogP: 5.07
• TPSA: 153.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.76
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate (CID 23577062) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate is CCc1ccc(Cc2ccc(N(C)C(=O)OCc3ccccc3)cc2O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is FYTUMSZYPMKETR-KHKVHWIZSA-N. The full InChI is InChI=1S/C38H43NO12/c1-7-27-13-15-28(16-14-27)19-30-17-18-31(39(6)38(44)46-21-29-11-9-8-10-12-29)20-32(30)50-37-36(49-26(5)43)35(48-25(4)42)34(47-24(3)41)33(51-37)22-45-23(2)40/h8-18,20,33-37H,7,19,21-22H2,1-6H3/t33-,34-,35+,36-,37-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 705.76 g/mol, XLogP of 5.07, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[(4-ethylphenyl)methyl]-5-[methyl(phenylmethoxycarbonyl)amino]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 23577062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).