(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C49H50F5N5O19 — CID 10701403

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](N=[N+]=[N-])[C@@H](O[C@H](C)[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)O[C@H](COC(C)=O)[C@@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C49H50F5N5O19/c1-19(38(46(66)77-43-36(53)34(51)33(50)35(52)37(43)54)57-49(67)70-16-30-28-14-10-8-12-26(28)27-13-9-11-15-29(27)30)71-48-40(58-59-55)45(42(73-24(6)64)32(76-48)18-69-22(4)62)78-47-39(56-20(2)60)44(74-25(7)65)41(72-23(5)63)31(75-47)17-68-21(3)61/h8-15,19,30-32,38-42,44-45,47-48H,16-18H2,1-7H3,(H,56,60)(H,57,67)/t19-,31-,32-,38+,39-,40-,41-,42+,44-,45-,47+,48+/m1/s1
InChIKeyMUWUURHTIQEJJR-LRUXLBAKSA-N
MW1107.94 g/mol
LogP4.54
Rot. Bonds19

About (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 10701403) has the molecular formula C49H50F5N5O19 and a molecular weight of 1107.94 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
PubChem CID10701403
Molecular FormulaC49H50F5N5O19
Molecular Weight1107.94 g/mol
Exact Mass1107.30
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](N=[N+]=[N-])[C@@H](O[C@H](C)[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)O[C@H](COC(C)=O)[C@@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C49H50F5N5O19/c1-19(38(46(66)77-43-36(53)34(51)33(50)35(52)37(43)54)57-49(67)70-16-30-28-14-10-8-12-26(28)27-13-9-11-15-29(27)30)71-48-40(58-59-55)45(42(73-24(6)64)32(76-48)18-69-22(4)62)78-47-39(56-20(2)60)44(74-25(7)65)41(72-23(5)63)31(75-47)17-68-21(3)61/h8-15,19,30-32,38-42,44-45,47-48H,16-18H2,1-7H3,(H,56,60)(H,57,67)/t19-,31-,32-,38+,39-,40-,41-,42+,44-,45-,47+,48+/m1/s1
InChIKeyMUWUURHTIQEJJR-LRUXLBAKSA-N
XLogP4.54
TPSA310.91 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.94
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 10010722
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(3,5-dioxo-1,2,4-dithiazolidin-4-yl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 10534223
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoate
CID 100933513
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 10996413
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-amino-4-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 10677894
(2S)-3-[(2R,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10887529
(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-hydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
CID 102518777
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanoic acid
CID 125033093
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2S,3S)-4-[[(2S)-4-cyano-3-oxo-4-(triphenyl-λ5-phosphanylidene)butan-2-yl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutan-2-yl]oxyoxan-2-yl]methyl acetate
CID 25260211
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]oxan-2-yl]methyl acetate
CID 24741128
(2S)-4-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 10842286
[(2R,3S,4R,5R,6R)-6-[[(3aR,4R,6S,7R,7aR)-7-azido-6-[(2R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
CID 10725088

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 10701403) is (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](N=[N+]=[N-])[C@@H](O[C@H](C)[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)O[C@H](COC(C)=O)[C@@H]2OC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The InChIKey is MUWUURHTIQEJJR-LRUXLBAKSA-N. The full InChI is InChI=1S/C49H50F5N5O19/c1-19(38(46(66)77-43-36(53)34(51)33(50)35(52)37(43)54)57-49(67)70-16-30-28-14-10-8-12-26(28)27-13-9-11-15-29(27)30)71-48-40(58-59-55)45(42(73-24(6)64)32(76-48)18-69-22(4)62)78-47-39(56-20(2)60)44(74-25(7)65)41(72-23(5)63)31(75-47)17-68-21(3)61/h8-15,19,30-32,38-42,44-45,47-48H,16-18H2,1-7H3,(H,56,60)(H,57,67)/t19-,31-,32-,38+,39-,40-,41-,42+,44-,45-,47+,48+/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 1107.94 g/mol, XLogP of 4.54, 19 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-[(2S,3R,4R,5R,6R)-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-acetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 10701403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).