1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one

C32H39FO17S — CID 70476247

IUPAC1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@@H](Sc2ccc(F)cc2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)[C@@H]1O[C@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C32H39FO17S/c1-12(34)21(41)23-27(43,14(3)36)31(47,17(6)39)28(44,15(4)37)25(49-23)30(46)24(22(42)13(2)35)50-26(51-20-10-8-19(33)9-11-20)29(45,16(5)38)32(30,48)18(7)40/h8-11,21-26,41-48H,1-7H3/t21?,22?,23-,24-,25-,26+,27-,28+,29+,30+,31+,32-/m1/s1
InChIKeyCZOPEDGYLKPQGS-SDWOUNFKSA-N
MW746.71 g/mol
LogP-3.36
Rot. Bonds12

About 1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one

1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one (PubChem CID 70476247) has the molecular formula C32H39FO17S and a molecular weight of 746.71 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one.

Molecular Properties

Compound Name1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one
PubChem CID70476247
Molecular FormulaC32H39FO17S
Molecular Weight746.71 g/mol
Exact Mass746.19
IUPAC Name1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one
SMILESCC(=O)C(O)[C@H]1O[C@@H](Sc2ccc(F)cc2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)[C@@H]1O[C@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O
InChIInChI=1S/C32H39FO17S/c1-12(34)21(41)23-27(43,14(3)36)31(47,17(6)39)28(44,15(4)37)25(49-23)30(46)24(22(42)13(2)35)50-26(51-20-10-8-19(33)9-11-20)29(45,16(5)38)32(30,48)18(7)40/h8-11,21-26,41-48H,1-7H3/t21?,22?,23-,24-,25-,26+,27-,28+,29+,30+,31+,32-/m1/s1
InChIKeyCZOPEDGYLKPQGS-SDWOUNFKSA-N
XLogP-3.36
TPSA299.79 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.71
LogP ≤ 5-3.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze 1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one?
The IUPAC name of 1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one (CID 70476247) is 1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one.
What is the SMILES notation for 1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one?
The canonical SMILES for 1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one is CC(=O)C(O)[C@H]1O[C@@H](Sc2ccc(F)cc2)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)[C@@H]1O[C@H](C(O)C(C)=O)[C@](O)(C(C)=O)[C@@](O)(C(C)=O)[C@]1(O)C(C)=O.
What is the InChIKey of 1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one?
The InChIKey is CZOPEDGYLKPQGS-SDWOUNFKSA-N. The full InChI is InChI=1S/C32H39FO17S/c1-12(34)21(41)23-27(43,14(3)36)31(47,17(6)39)28(44,15(4)37)25(49-23)30(46)24(22(42)13(2)35)50-26(51-20-10-8-19(33)9-11-20)29(45,16(5)38)32(30,48)18(7)40/h8-11,21-26,41-48H,1-7H3/t21?,22?,23-,24-,25-,26+,27-,28+,29+,30+,31+,32-/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one?
1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one has a molecular weight of 746.71 g/mol, XLogP of -3.36, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5S,6S)-4,5-diacetyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trihydroxy-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxan-2-yl]-1-hydroxypropan-2-one is sourced from PubChem (CID 70476247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).