(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

C45H42F5N5O18S2 — CID 10534223

IUPAC(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
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[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]2N=[N+]=[N-])[C@H](n2c(=O)ssc2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H42F5N5O18S2/c1-16(32(40(61)72-37-30(49)28(47)27(46)29(48)31(37)50)52-43(62)66-14-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24)67-41-33(53-54-51)38(35(60)25(13-56)70-41)73-42-34(55-44(63)74-75-45(55)64)39(69-19(4)59)36(68-18(3)58)26(71-42)15-65-17(2)57/h5-12,16,24-26,32-36,38-39,41-42,56,60H,13-15H2,1-4H3,(H,52,62)/t16-,25-,26-,32+,33-,34-,35+,36-,38-,39-,41+,42+/m1/s1
InChIKeyMTDPFPGJMAHYMM-SUVJYXCQSA-N
MW1099.97 g/mol
LogP3.78
Rot. Bonds17

About (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

(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 (PubChem CID 10534223) has the molecular formula C45H42F5N5O18S2 and a molecular weight of 1099.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10534223
Molecular FormulaC45H42F5N5O18S2
Molecular Weight1099.97 g/mol
Exact Mass1099.19
IUPAC Name(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
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[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]2N=[N+]=[N-])[C@H](n2c(=O)ssc2=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C45H42F5N5O18S2/c1-16(32(40(61)72-37-30(49)28(47)27(46)29(48)31(37)50)52-43(62)66-14-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24)67-41-33(53-54-51)38(35(60)25(13-56)70-41)73-42-34(55-44(63)74-75-45(55)64)39(69-19(4)59)36(68-18(3)58)26(71-42)15-65-17(2)57/h5-12,16,24-26,32-36,38-39,41-42,56,60H,13-15H2,1-4H3,(H,52,62)/t16-,25-,26-,32+,33-,34-,35+,36-,38-,39-,41+,42+/m1/s1
InChIKeyMTDPFPGJMAHYMM-SUVJYXCQSA-N
XLogP3.78
TPSA308.74 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.97
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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)-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 with MolForge

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Related Compounds

(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)-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
(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
(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,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
(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
[(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
tert-butyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 10747034
benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 10952629
[(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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[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]2N=[N+]=[N-])[C@H](n2c(=O)ssc2=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)-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?
The InChIKey is MTDPFPGJMAHYMM-SUVJYXCQSA-N. The full InChI is InChI=1S/C45H42F5N5O18S2/c1-16(32(40(61)72-37-30(49)28(47)27(46)29(48)31(37)50)52-43(62)66-14-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24)67-41-33(53-54-51)38(35(60)25(13-56)70-41)73-42-34(55-44(63)74-75-45(55)64)39(69-19(4)59)36(68-18(3)58)26(71-42)15-65-17(2)57/h5-12,16,24-26,32-36,38-39,41-42,56,60H,13-15H2,1-4H3,(H,52,62)/t16-,25-,26-,32+,33-,34-,35+,36-,38-,39-,41+,42+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1099.97 g/mol, XLogP of 3.78, 17 rotatable bonds, 3 hydrogen bond donors, and 22 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-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 is sourced from PubChem (CID 10534223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).