methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

C99H119NO22 — CID 158303875

About methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 158303875) has the molecular formula C99H119NO22 and a molecular weight of 1675.03 g/mol. Its IUPAC name is methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• PubChem CID: 158303875
• Molecular Formula: C99H119NO22
• Molecular Weight: 1675.03 g/mol
• Exact Mass: 1673.82
• IUPAC Name: methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• SMILES: COC(=O)C1O[C@@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](O[C@@H]3C(COCc4ccccc4)O[C@H](O[C@H]4C(COCc5ccccc5)O[C@H](OCCN(Cc5ccccc5)C(=O)OCc5ccccc5)C(C)[C@H]4C)C(C)[C@H]3C)C(OC(=O)c3ccccc3)[C@H]2C)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1O[C@H]1OC(COCc2ccccc2)[C@H](C)C(C)C1C
• InChI: InChI=1S/C99H119NO22/c1-63-64(2)80(59-106-54-73-37-21-12-22-38-73)112-95(67(63)5)121-87-71(9)89(117-92(102)79-49-33-18-34-50-79)98(122-90(87)93(103)105-10)120-86-70(8)88(116-91(101)78-47-31-17-32-48-78)97(115-83(86)62-109-57-76-43-27-15-28-44-76)119-85-66(4)69(7)96(114-82(85)61-108-56-75-41-25-14-26-42-75)118-84-65(3)68(6)94(113-81(84)60-107-55-74-39-23-13-24-40-74)110-52-51-100(53-72-35-19-11-20-36-72)99(104)111-58-77-45-29-16-30-46-77/h11-50,63-71,80-90,94-98H,51-62H2,1-10H3/t63?,64-,65-,66-,67?,68?,69?,70+,71+,80?,81?,82?,83?,84-,85+,86+,87+,88?,89?,90?,94+,95-,96-,97+,98-/m1/s1
• InChIKey: DQWBPLCFYGPCJJ-MCBPTDOVSA-N
• XLogP: 16.22
• TPSA: 237.66 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1675.03
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The IUPAC name of methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (CID 158303875) is methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

What is the SMILES notation for methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The canonical SMILES for methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is COC(=O)C1O[C@@H](O[C@@H]2C(COCc3ccccc3)O[C@@H](O[C@@H]3C(COCc4ccccc4)O[C@H](O[C@H]4C(COCc5ccccc5)O[C@H](OCCN(Cc5ccccc5)C(=O)OCc5ccccc5)C(C)[C@H]4C)C(C)[C@H]3C)C(OC(=O)c3ccccc3)[C@H]2C)C(OC(=O)c2ccccc2)[C@@H](C)[C@@H]1O[C@H]1OC(COCc2ccccc2)[C@H](C)C(C)C1C.

What is the InChIKey of methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

The InChIKey is DQWBPLCFYGPCJJ-MCBPTDOVSA-N. The full InChI is InChI=1S/C99H119NO22/c1-63-64(2)80(59-106-54-73-37-21-12-22-38-73)112-95(67(63)5)121-87-71(9)89(117-92(102)79-49-33-18-34-50-79)98(122-90(87)93(103)105-10)120-86-70(8)88(116-91(101)78-47-31-17-32-48-78)97(115-83(86)62-109-57-76-43-27-15-28-44-76)119-85-66(4)69(7)96(114-82(85)61-108-56-75-41-25-14-26-42-75)118-84-65(3)68(6)94(113-81(84)60-107-55-74-39-23-13-24-40-74)110-52-51-100(53-72-35-19-11-20-36-72)99(104)111-58-77-45-29-16-30-46-77/h11-50,63-71,80-90,94-98H,51-62H2,1-10H3/t63?,64-,65-,66-,67?,68?,69?,70+,71+,80?,81?,82?,83?,84-,85+,86+,87+,88?,89?,90?,94+,95-,96-,97+,98-/m1/s1.

What are the key properties of methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?

methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 1675.03 g/mol, XLogP of 16.22, 37 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 158303875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).