[(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate

C37H37F8N3O12S — CID 169015067

IUPAC[(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1C(OC(C)=O)[C@H](OC(C)=O)C(COC(C)=O)O[C@H]1Oc1ccc(C[C@@H](c2ccc(C(O)(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)cn1
InChIInChI=1S/C37H37F8N3O12S/c1-16(49)48-29-31(57-19(4)52)30(56-18(3)51)26(15-55-17(2)50)59-32(29)60-28-10-5-20(13-46-28)11-23(21-6-9-24(35(38,39)54)25(12-21)58-22-7-8-22)27-14-47-33(61-27)34(53,36(40,41)42)37(43,44)45/h5-6,9-10,12-14,22-23,26,29-32,53-54H,7-8,11,15H2,1-4H3,(H,48,49)/t23-,26?,29+,30+,31?,32-/m0/s1
InChIKeyJBNGWCRHJNNDAE-CQSCWLKQSA-N
MW899.76 g/mol
LogP4.84
Rot. Bonds15

About [(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate

[(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate (PubChem CID 169015067) has the molecular formula C37H37F8N3O12S and a molecular weight of 899.76 g/mol. Its IUPAC name is [(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate
PubChem CID169015067
Molecular FormulaC37H37F8N3O12S
Molecular Weight899.76 g/mol
Exact Mass899.20
IUPAC Name[(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1C(OC(C)=O)[C@H](OC(C)=O)C(COC(C)=O)O[C@H]1Oc1ccc(C[C@@H](c2ccc(C(O)(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)cn1
InChIInChI=1S/C37H37F8N3O12S/c1-16(49)48-29-31(57-19(4)52)30(56-18(3)51)26(15-55-17(2)50)59-32(29)60-28-10-5-20(13-46-28)11-23(21-6-9-24(35(38,39)54)25(12-21)58-22-7-8-22)27-14-47-33(61-27)34(53,36(40,41)42)37(43,44)45/h5-6,9-10,12-14,22-23,26,29-32,53-54H,7-8,11,15H2,1-4H3,(H,48,49)/t23-,26?,29+,30+,31?,32-/m0/s1
InChIKeyJBNGWCRHJNNDAE-CQSCWLKQSA-N
XLogP4.84
TPSA201.93 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.76
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate (CID 169015067) is [(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1C(OC(C)=O)[C@H](OC(C)=O)C(COC(C)=O)O[C@H]1Oc1ccc(C[C@@H](c2ccc(C(O)(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)cn1.
What is the InChIKey of [(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is JBNGWCRHJNNDAE-CQSCWLKQSA-N. The full InChI is InChI=1S/C37H37F8N3O12S/c1-16(49)48-29-31(57-19(4)52)30(56-18(3)51)26(15-55-17(2)50)59-32(29)60-28-10-5-20(13-46-28)11-23(21-6-9-24(35(38,39)54)25(12-21)58-22-7-8-22)27-14-47-33(61-27)34(53,36(40,41)42)37(43,44)45/h5-6,9-10,12-14,22-23,26,29-32,53-54H,7-8,11,15H2,1-4H3,(H,48,49)/t23-,26?,29+,30+,31?,32-/m0/s1.
What are the key properties of [(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate?
[(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 899.76 g/mol, XLogP of 4.84, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 169015067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).