ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate

C35H44FNO19 — CID 164671048

IUPACethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate
SMILESCCOC(=O)[C@H](Nc1ccc(F)cc1)[C@H]1O[C@H](O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H44FNO19/c1-9-46-33(45)25(37-23-12-10-22(36)11-13-23)27-29(50-18(5)41)30(51-19(6)42)32(53-21(8)44)35(55-27)56-34-31(52-20(7)43)28(49-17(4)40)26(48-16(3)39)24(54-34)14-47-15(2)38/h10-13,24-32,34-35,37H,9,14H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31-,32+,34-,35+/m0/s1
InChIKeyQOCCBMQXRBKNDN-FTFYHRRFSA-N
MW801.72 g/mol
LogP0.79
Rot. Bonds15

About ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate

ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate (PubChem CID 164671048) has the molecular formula C35H44FNO19 and a molecular weight of 801.72 g/mol. Its IUPAC name is ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate
PubChem CID164671048
Molecular FormulaC35H44FNO19
Molecular Weight801.72 g/mol
Exact Mass801.25
IUPAC Nameethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate
SMILESCCOC(=O)[C@H](Nc1ccc(F)cc1)[C@H]1O[C@H](O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H44FNO19/c1-9-46-33(45)25(37-23-12-10-22(36)11-13-23)27-29(50-18(5)41)30(51-19(6)42)32(53-21(8)44)35(55-27)56-34-31(52-20(7)43)28(49-17(4)40)26(48-16(3)39)24(54-34)14-47-15(2)38/h10-13,24-32,34-35,37H,9,14H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31-,32+,34-,35+/m0/s1
InChIKeyQOCCBMQXRBKNDN-FTFYHRRFSA-N
XLogP0.79
TPSA250.12 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.72
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]acetate
CID 146162255
ethyl 2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate
CID 146162264
ethyl (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(4-fluoroanilino)acetate
CID 164671050
ethyl (2R)-2-(4-fluoroanilino)-2-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 164671052
Bu(-3)[Bu(-4)][Bu(-6)]Hex2Ac(?1-4)[PhNH(-2d)][Bu(-3)][Bu(-6)]Hex1F
CID 118549098
(2R,3S,4S,5R,6S)-2-(acetoxymethyl)-6-(((2R,3R,4S,5S,6R)-4,5-diacetoxy-2-(acetoxymethyl)-6-(3-oxo-3-(phenylamino)propyl)tetrahydro-2H-pyran-3-yl)oxy)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 164889203
(2R,3S,4R,5S,8R,11R,12S,13R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-13-[(2S,4S,5R,6S)-5-[(2-fluoroanilino)methyl]-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,4-dihydroxy-3,5,8,10,10,12,14-heptamethyl-1-oxa-7-azacyclopentadecan-15-one
CID 85471198
Hex2Ac3Ac4Ac6Ac(?1-4)Hex2Ac3Ac6Ac-NHPh
CID 598037
[3,4,5-Triacetyloxy-6-[(3,4,5-triacetyloxy-6-anilinooxan-2-yl)methoxy]oxan-2-yl]methyl acetate
CID 598305
2,3,6-Tri-O-acetyl-N-phenyl-4-O-(2,3,4,6-tetra-O-acetylhexopyranosyl)hexopyranosylamine
CID 91725290
2,3,4-Tri-O-acetyl-N-phenyl-6-O-(2,3,4,6-tetra-O-acetylhexopyranosyl)hexopyranosylamine
CID 91725385
(3,4,6-Triacetyloxy-5-anilinooxan-2-yl)methyl acetate
CID 170057063

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate?
The IUPAC name of ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate (CID 164671048) is ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate.
What is the SMILES notation for ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate?
The canonical SMILES for ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate is CCOC(=O)[C@H](Nc1ccc(F)cc1)[C@H]1O[C@H](O[C@@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate?
The InChIKey is QOCCBMQXRBKNDN-FTFYHRRFSA-N. The full InChI is InChI=1S/C35H44FNO19/c1-9-46-33(45)25(37-23-12-10-22(36)11-13-23)27-29(50-18(5)41)30(51-19(6)42)32(53-21(8)44)35(55-27)56-34-31(52-20(7)43)28(49-17(4)40)26(48-16(3)39)24(54-34)14-47-15(2)38/h10-13,24-32,34-35,37H,9,14H2,1-8H3/t24-,25+,26-,27+,28+,29+,30-,31-,32+,34-,35+/m0/s1.
What are the key properties of ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate?
ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate has a molecular weight of 801.72 g/mol, XLogP of 0.79, 15 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-fluoroanilino)-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]acetate is sourced from PubChem (CID 164671048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).