[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

C62H60FN5O20S — CID 132507135

About [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 132507135) has the molecular formula C62H60FN5O20S and a molecular weight of 1246.24 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• PubChem CID: 132507135
• Molecular Formula: C62H60FN5O20S
• Molecular Weight: 1246.24 g/mol
• Exact Mass: 1245.35
• IUPAC Name: [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](N=[N+]=[N-])C(O[C@H]3[C@H](OC(C)=O)[C@@H](N4C(=O)c5ccccc5C4=O)[C@H](Sc4ccc(F)cc4)O[C@@H]3COCc3ccccc3)O[C@@H]2COCc2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C62H60FN5O20S/c1-32(69)80-31-46-52(81-33(2)70)54(82-34(3)71)48(67-56(74)40-19-11-12-20-41(40)57(67)75)61(85-46)87-51-44(29-78-27-36-15-7-5-8-16-36)84-60(47(50(51)73)65-66-64)88-53-45(30-79-28-37-17-9-6-10-18-37)86-62(89-39-25-23-38(63)24-26-39)49(55(53)83-35(4)72)68-58(76)42-21-13-14-22-43(42)59(68)77/h5-26,44-55,60-62,73H,27-31H2,1-4H3/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60?,61+,62+/m1/s1
• InChIKey: IJFRNQTVMXGFQA-JFQIIAAFSA-N
• XLogP: 6.02
• TPSA: 313.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.24
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 132507135) is [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](N=[N+]=[N-])C(O[C@H]3[C@H](OC(C)=O)[C@@H](N4C(=O)c5ccccc5C4=O)[C@H](Sc4ccc(F)cc4)O[C@@H]3COCc3ccccc3)O[C@@H]2COCc2ccccc2)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

The InChIKey is IJFRNQTVMXGFQA-JFQIIAAFSA-N. The full InChI is InChI=1S/C62H60FN5O20S/c1-32(69)80-31-46-52(81-33(2)70)54(82-34(3)71)48(67-56(74)40-19-11-12-20-41(40)57(67)75)61(85-46)87-51-44(29-78-27-36-15-7-5-8-16-36)84-60(47(50(51)73)65-66-64)88-53-45(30-79-28-37-17-9-6-10-18-37)86-62(89-39-25-23-38(63)24-26-39)49(55(53)83-35(4)72)68-58(76)42-21-13-14-22-43(42)59(68)77/h5-26,44-55,60-62,73H,27-31H2,1-4H3/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,60?,61+,62+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 1246.24 g/mol, XLogP of 6.02, 22 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4R,5R)-6-[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-(4-fluorophenyl)sulfanyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-azido-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 132507135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).