[(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate

C60H45F6NO18 — CID 18660918

IUPAC[(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate
SMILESCO[C@]1(OC(=O)c2ccc(F)cc2)[C@H](OC(=O)c2ccc(F)cc2)[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](O)[C@H](OC(=O)c3ccc(F)cc3)[C@@H](OC(=O)c3ccc(F)cc3)[C@@H]2OC(=O)c2ccc(F)cc2)[C@@]1(OC(=O)c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C60H45F6NO18/c1-76-60(85-56(74)37-15-27-43(66)28-16-37)50(83-54(72)35-11-23-41(64)24-12-35)44(30-68)79-58(59(60,46-4-2-3-29-67-46)84-55(73)36-13-25-42(65)26-14-36)77-31-45-47(80-51(69)32-5-17-38(61)18-6-32)48(81-52(70)33-7-19-39(62)20-8-33)49(57(75)78-45)82-53(71)34-9-21-40(63)22-10-34/h2-29,44-45,47-50,57-58,68,75H,30-31H2,1H3/t44-,45-,47-,48+,49-,50-,57-,58-,59+,60+/m1/s1
InChIKeyPUWFUCOMMFAWRG-OJLFVVRNSA-N
MW1182.00 g/mol
LogP7.52
Rot. Bonds18

About [(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate

[(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate (PubChem CID 18660918) has the molecular formula C60H45F6NO18 and a molecular weight of 1182.00 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate
PubChem CID18660918
Molecular FormulaC60H45F6NO18
Molecular Weight1182.00 g/mol
Exact Mass1181.25
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate
SMILESCO[C@]1(OC(=O)c2ccc(F)cc2)[C@H](OC(=O)c2ccc(F)cc2)[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](O)[C@H](OC(=O)c3ccc(F)cc3)[C@@H](OC(=O)c3ccc(F)cc3)[C@@H]2OC(=O)c2ccc(F)cc2)[C@@]1(OC(=O)c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C60H45F6NO18/c1-76-60(85-56(74)37-15-27-43(66)28-16-37)50(83-54(72)35-11-23-41(64)24-12-35)44(30-68)79-58(59(60,46-4-2-3-29-67-46)84-55(73)36-13-25-42(65)26-14-36)77-31-45-47(80-51(69)32-5-17-38(61)18-6-32)48(81-52(70)33-7-19-39(62)20-8-33)49(57(75)78-45)82-53(71)34-9-21-40(63)22-10-34/h2-29,44-45,47-50,57-58,68,75H,30-31H2,1H3/t44-,45-,47-,48+,49-,50-,57-,58-,59+,60+/m1/s1
InChIKeyPUWFUCOMMFAWRG-OJLFVVRNSA-N
XLogP7.52
TPSA248.07 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001182.00
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate (CID 18660918) is [(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate is CO[C@]1(OC(=O)c2ccc(F)cc2)[C@H](OC(=O)c2ccc(F)cc2)[C@@H](CO)O[C@@H](OC[C@H]2O[C@@H](O)[C@H](OC(=O)c3ccc(F)cc3)[C@@H](OC(=O)c3ccc(F)cc3)[C@@H]2OC(=O)c2ccc(F)cc2)[C@@]1(OC(=O)c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate?
The InChIKey is PUWFUCOMMFAWRG-OJLFVVRNSA-N. The full InChI is InChI=1S/C60H45F6NO18/c1-76-60(85-56(74)37-15-27-43(66)28-16-37)50(83-54(72)35-11-23-41(64)24-12-35)44(30-68)79-58(59(60,46-4-2-3-29-67-46)84-55(73)36-13-25-42(65)26-14-36)77-31-45-47(80-51(69)32-5-17-38(61)18-6-32)48(81-52(70)33-7-19-39(62)20-8-33)49(57(75)78-45)82-53(71)34-9-21-40(63)22-10-34/h2-29,44-45,47-50,57-58,68,75H,30-31H2,1H3/t44-,45-,47-,48+,49-,50-,57-,58-,59+,60+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate?
[(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate has a molecular weight of 1182.00 g/mol, XLogP of 7.52, 18 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-bis[(4-fluorobenzoyl)oxy]-6-hydroxy-2-[[(2R,3S,4S,5R,6R)-3,4,5-tris[(4-fluorobenzoyl)oxy]-6-(hydroxymethyl)-4-methoxy-3-pyridin-2-yloxan-2-yl]oxymethyl]oxan-3-yl] 4-fluorobenzoate is sourced from PubChem (CID 18660918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).