methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate

C48H55NO16 — CID 10953039

About methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate

methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 10953039) has the molecular formula C48H55NO16 and a molecular weight of 901.96 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate
• PubChem CID: 10953039
• Molecular Formula: C48H55NO16
• Molecular Weight: 901.96 g/mol
• Exact Mass: 901.35
• IUPAC Name: methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate
• SMILES: COC(=O)[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NC(=O)OCc3ccccc3)[C@@H](OC)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc(OC)cc1
• InChI: InChI=1S/C48H55NO16/c1-30(50)57-29-37-39(40(58-25-32-15-9-6-10-16-32)38(46(56-5)63-37)49-48(53)61-28-34-19-13-8-14-20-34)64-47-44(62-31(2)51)42(60-26-33-17-11-7-12-18-33)41(43(65-47)45(52)55-4)59-27-35-21-23-36(54-3)24-22-35/h6-24,37-44,46-47H,25-29H2,1-5H3,(H,49,53)/t37-,38-,39-,40-,41+,42+,43-,44-,46+,47-/m1/s1
• InChIKey: RUARIFDBVYZSEL-UMHQLSPYSA-N
• XLogP: 5.20
• TPSA: 191.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.96
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate?

The IUPAC name of methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate (CID 10953039) is methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate?

The canonical SMILES for methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NC(=O)OCc3ccccc3)[C@@H](OC)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccc(OC)cc1.

What is the InChIKey of methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate?

The InChIKey is RUARIFDBVYZSEL-UMHQLSPYSA-N. The full InChI is InChI=1S/C48H55NO16/c1-30(50)57-29-37-39(40(58-25-32-15-9-6-10-16-32)38(46(56-5)63-37)49-48(53)61-28-34-19-13-8-14-20-34)64-47-44(62-31(2)51)42(60-26-33-17-11-7-12-18-33)41(43(65-47)45(52)55-4)59-27-35-21-23-36(54-3)24-22-35/h6-24,37-44,46-47H,25-29H2,1-5H3,(H,49,53)/t37-,38-,39-,40-,41+,42+,43-,44-,46+,47-/m1/s1.

What are the key properties of methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate?

methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 901.96 g/mol, XLogP of 5.20, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 10953039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).