methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate

C44H53NO11 — CID 101488565

About methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate

methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate (PubChem CID 101488565) has the molecular formula C44H53NO11 and a molecular weight of 771.90 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate
• PubChem CID: 101488565
• Molecular Formula: C44H53NO11
• Molecular Weight: 771.90 g/mol
• Exact Mass: 771.36
• IUPAC Name: methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate
• SMILES: COC(=O)[C@@H](N)[C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](COCc3ccccc3)O[C@@H](OC)[C@@H]2OCc2ccccc2)O[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C44H53NO11/c1-29-38(51-25-31-18-10-5-11-19-31)39(52-26-32-20-12-6-13-21-32)35(36(45)42(47)48-2)43(54-29)56-40-37(46)34(28-50-24-30-16-8-4-9-17-30)55-44(49-3)41(40)53-27-33-22-14-7-15-23-33/h4-23,29,34-41,43-44,46H,24-28,45H2,1-3H3/t29-,34+,35-,36-,37-,38-,39-,40-,41+,43+,44+/m0/s1
• InChIKey: HJTCBMYKHORFSB-OPGBPCRGSA-N
• XLogP: 4.94
• TPSA: 146.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.90
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate?

The IUPAC name of methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate (CID 101488565) is methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate.

What is the SMILES notation for methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate?

The canonical SMILES for methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate is COC(=O)[C@@H](N)[C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](COCc3ccccc3)O[C@@H](OC)[C@@H]2OCc2ccccc2)O[C@@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate?

The InChIKey is HJTCBMYKHORFSB-OPGBPCRGSA-N. The full InChI is InChI=1S/C44H53NO11/c1-29-38(51-25-31-18-10-5-11-19-31)39(52-26-32-20-12-6-13-21-32)35(36(45)42(47)48-2)43(54-29)56-40-37(46)34(28-50-24-30-16-8-4-9-17-30)55-44(49-3)41(40)53-27-33-22-14-7-15-23-33/h4-23,29,34-41,43-44,46H,24-28,45H2,1-3H3/t29-,34+,35-,36-,37-,38-,39-,40-,41+,43+,44+/m0/s1.

What are the key properties of methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate?

methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate has a molecular weight of 771.90 g/mol, XLogP of 4.94, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl]acetate is sourced from PubChem (CID 101488565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).