(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

C55H63F5N4O23 — CID 10677894

IUPAC(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
SMILESCC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@H](C)[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)[C@H](N)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C55H63F5N4O23/c1-20(43(51(72)86-47-38(59)36(57)35(56)37(58)39(47)60)64-55(73)77-16-31-29-14-10-8-12-27(29)28-13-9-11-15-30(28)31)78-53-40(61)48(87-54-42(63)50(82-26(7)70)46(80-24(5)68)34(85-54)19-75-22(3)66)44(71)32(83-53)17-76-52-41(62)49(81-25(6)69)45(79-23(4)67)33(84-52)18-74-21(2)65/h8-15,20,31-34,40-46,48-50,52-54,71H,16-19,61-63H2,1-7H3,(H,64,73)/t20-,32-,33-,34-,40-,41-,42-,43+,44+,45-,46-,48-,49-,50-,52-,53+,54+/m1/s1
InChIKeyWSQMRNMAFGONER-VSBCUXLYSA-N
MW1243.10 g/mol
LogP1.37
Rot. Bonds21

About (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

(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 (PubChem CID 10677894) has the molecular formula C55H63F5N4O23 and a molecular weight of 1243.10 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10677894
Molecular FormulaC55H63F5N4O23
Molecular Weight1243.10 g/mol
Exact Mass1242.38
IUPAC Name(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
SMILESCC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@H](C)[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)[C@H](N)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C55H63F5N4O23/c1-20(43(51(72)86-47-38(59)36(57)35(56)37(58)39(47)60)64-55(73)77-16-31-29-14-10-8-12-27(29)28-13-9-11-15-30(28)31)78-53-40(61)48(87-54-42(63)50(82-26(7)70)46(80-24(5)68)34(85-54)19-75-22(3)66)44(71)32(83-53)17-76-52-41(62)49(81-25(6)69)45(79-23(4)67)33(84-52)18-74-21(2)65/h8-15,20,31-34,40-46,48-50,52-54,71H,16-19,61-63H2,1-7H3,(H,64,73)/t20-,32-,33-,34-,40-,41-,42-,43+,44+,45-,46-,48-,49-,50-,52-,53+,54+/m1/s1
InChIKeyWSQMRNMAFGONER-VSBCUXLYSA-N
XLogP1.37
TPSA376.10 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.10
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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,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)-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
(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
(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,3S,4R,5R,6R)-5-amino-6-[(2S,3R,4R,5R,6R)-3-amino-2-[(2R,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dibenzoyloxyoxan-2-yl]methyl benzoate
CID 10772398
(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
(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
(2,3,4,5,6-pentafluorophenyl) (2S)-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 90322087
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101340726
(2S)-3-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10581717
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-fluorooxan-2-yl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoate
CID 11671713

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@H](C)[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)Oc3c(F)c(F)c(F)c(F)c3F)[C@H](N)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N)[C@H]2O)[C@H](N)[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)-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?
The InChIKey is WSQMRNMAFGONER-VSBCUXLYSA-N. The full InChI is InChI=1S/C55H63F5N4O23/c1-20(43(51(72)86-47-38(59)36(57)35(56)37(58)39(47)60)64-55(73)77-16-31-29-14-10-8-12-27(29)28-13-9-11-15-30(28)31)78-53-40(61)48(87-54-42(63)50(82-26(7)70)46(80-24(5)68)34(85-54)19-75-22(3)66)44(71)32(83-53)17-76-52-41(62)49(81-25(6)69)45(79-23(4)67)33(84-52)18-74-21(2)65/h8-15,20,31-34,40-46,48-50,52-54,71H,16-19,61-63H2,1-7H3,(H,64,73)/t20-,32-,33-,34-,40-,41-,42-,43+,44+,45-,46-,48-,49-,50-,52-,53+,54+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1243.10 g/mol, XLogP of 1.37, 21 rotatable bonds, 5 hydrogen bond donors, and 26 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)-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 is sourced from PubChem (CID 10677894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).