[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)sulfanyl]-2-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate

C69H62N2O13S2 — CID 102028007

About [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)sulfanyl]-2-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)sulfanyl]-2-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate (PubChem CID 102028007) has the molecular formula C69H62N2O13S2 and a molecular weight of 1191.39 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)sulfanyl]-2-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)sulfanyl]-2-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
• PubChem CID: 102028007
• Molecular Formula: C69H62N2O13S2
• Molecular Weight: 1191.39 g/mol
• Exact Mass: 1190.37
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)sulfanyl]-2-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
• SMILES: O=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](Sc2nc(-c3ccccn3)cs2)O[C@H](COC2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C69H62N2O13S2/c72-64(51-32-16-5-17-33-51)82-59-57(81-68(86-69-71-55(46-85-69)54-38-22-23-39-70-54)63(84-66(74)53-36-20-7-21-37-53)61(59)83-65(73)52-34-18-6-19-35-52)45-79-67-62(78-43-50-30-14-4-15-31-50)60(77-42-49-28-12-3-13-29-49)58(76-41-48-26-10-2-11-27-48)56(80-67)44-75-40-47-24-8-1-9-25-47/h1-39,46,56-63,67-68H,40-45H2/t56-,57-,58-,59-,60+,61+,62-,63-,67?,68+/m1/s1
• InChIKey: LKOVFFQNBCQPOF-JSYCESRISA-N
• XLogP: 12.41
• TPSA: 169.29 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.39
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)sulfanyl]-2-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)sulfanyl]-2-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate (CID 102028007) is [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)sulfanyl]-2-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)sulfanyl]-2-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)sulfanyl]-2-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate is O=C(O[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](Sc2nc(-c3ccccn3)cs2)O[C@H](COC2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)sulfanyl]-2-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?

The InChIKey is LKOVFFQNBCQPOF-JSYCESRISA-N. The full InChI is InChI=1S/C69H62N2O13S2/c72-64(51-32-16-5-17-33-51)82-59-57(81-68(86-69-71-55(46-85-69)54-38-22-23-39-70-54)63(84-66(74)53-36-20-7-21-37-53)61(59)83-65(73)52-34-18-6-19-35-52)45-79-67-62(78-43-50-30-14-4-15-31-50)60(77-42-49-28-12-3-13-29-49)58(76-41-48-26-10-2-11-27-48)56(80-67)44-75-40-47-24-8-1-9-25-47/h1-39,46,56-63,67-68H,40-45H2/t56-,57-,58-,59-,60+,61+,62-,63-,67?,68+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)sulfanyl]-2-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)sulfanyl]-2-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate has a molecular weight of 1191.39 g/mol, XLogP of 12.41, 25 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[(4-pyridin-2-yl-1,3-thiazol-2-yl)sulfanyl]-2-[[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 102028007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).