[(3R,6R)-4,5-diacetyloxy-6-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C85H123NO43 — CID 59979194

About [(3R,6R)-4,5-diacetyloxy-6-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(3R,6R)-4,5-diacetyloxy-6-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 59979194) has the molecular formula C85H123NO43 and a molecular weight of 1846.88 g/mol. Its IUPAC name is [(3R,6R)-4,5-diacetyloxy-6-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6R)-4,5-diacetyloxy-6-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 59979194
• Molecular Formula: C85H123NO43
• Molecular Weight: 1846.88 g/mol
• Exact Mass: 1845.75
• IUPAC Name: [(3R,6R)-4,5-diacetyloxy-6-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: COCC1O[C@@H](O[C@H]2C(OC)C(OC)[C@@H](O[C@H]3C(OC)C(OC)[C@@H](O[C@H]4C(COCc5ccccc5)O[C@@H](C)C(OC)[C@H]4OC)O[C@@H]3COC)O[C@@H]2COC)C(OC)[C@@H](OC)[C@H]1O[C@@H]1OC(CN2C(=O)c3ccccc3C2=O)[C@H](O[C@H]2OC(COC(C)=O)[C@@H](O[C@H]3OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)[C@H](OC)C1OC
• InChI: InChI=1S/C85H123NO43/c1-39-57(99-12)65(100-13)62(54(112-39)36-109-32-47-27-23-22-24-28-47)128-83-75(108-21)69(104-17)61(53(121-83)35-98-11)127-82-74(107-20)68(103-16)60(52(120-82)34-97-10)126-81-73(106-19)67(102-15)59(51(119-81)33-96-9)125-80-72(105-18)66(101-14)58(50(118-80)31-86-78(94)48-29-25-26-30-49(48)79(86)95)124-84-77(117-46(8)93)71(115-44(6)91)64(56(123-84)38-111-41(3)88)129-85-76(116-45(7)92)70(114-43(5)90)63(113-42(4)89)55(122-85)37-110-40(2)87/h22-30,39,50-77,80-85H,31-38H2,1-21H3/t39-,50?,51?,52+,53+,54?,55?,56?,57?,58-,59-,60+,61+,62-,63+,64+,65+,66-,67-,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,80-,81-,82+,83+,84+,85+/m0/s1
• InChIKey: BQDICTLPIHYWTA-IQRBBPHSSA-N
• XLogP: 0.82
• TPSA: 470.69 Ų
• H-Bond Acceptors: 43
• Rotatable Bonds: 43
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1846.88
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-4,5-diacetyloxy-6-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6R)-4,5-diacetyloxy-6-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 59979194) is [(3R,6R)-4,5-diacetyloxy-6-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6R)-4,5-diacetyloxy-6-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6R)-4,5-diacetyloxy-6-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is COCC1O[C@@H](O[C@H]2C(OC)C(OC)[C@@H](O[C@H]3C(OC)C(OC)[C@@H](O[C@H]4C(COCc5ccccc5)O[C@@H](C)C(OC)[C@H]4OC)O[C@@H]3COC)O[C@@H]2COC)C(OC)[C@@H](OC)[C@H]1O[C@@H]1OC(CN2C(=O)c3ccccc3C2=O)[C@H](O[C@H]2OC(COC(C)=O)[C@@H](O[C@H]3OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)[C@H](OC)C1OC.

What is the InChIKey of [(3R,6R)-4,5-diacetyloxy-6-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is BQDICTLPIHYWTA-IQRBBPHSSA-N. The full InChI is InChI=1S/C85H123NO43/c1-39-57(99-12)65(100-13)62(54(112-39)36-109-32-47-27-23-22-24-28-47)128-83-75(108-21)69(104-17)61(53(121-83)35-98-11)127-82-74(107-20)68(103-16)60(52(120-82)34-97-10)126-81-73(106-19)67(102-15)59(51(119-81)33-96-9)125-80-72(105-18)66(101-14)58(50(118-80)31-86-78(94)48-29-25-26-30-49(48)79(86)95)124-84-77(117-46(8)93)71(115-44(6)91)64(56(123-84)38-111-41(3)88)129-85-76(116-45(7)92)70(114-43(5)90)63(113-42(4)89)55(122-85)37-110-40(2)87/h22-30,39,50-77,80-85H,31-38H2,1-21H3/t39-,50?,51?,52+,53+,54?,55?,56?,57?,58-,59-,60+,61+,62-,63+,64+,65+,66-,67-,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,80-,81-,82+,83+,84+,85+/m0/s1.

What are the key properties of [(3R,6R)-4,5-diacetyloxy-6-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(3R,6R)-4,5-diacetyloxy-6-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1846.88 g/mol, XLogP of 0.82, 43 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-4,5-diacetyloxy-6-[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3S,4R,6S)-4,5-dimethoxy-6-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-2-[(1,3-dioxoisoindol-2-yl)methyl]-4,5-dimethoxyoxan-3-yl]oxy-3-[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 59979194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).