[(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

C56H61N3O16 — CID 10772398

IUPAC[(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
SMILESC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2N)[C@H]1N)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C56H61N3O16/c1-31(44(52(65)75-56(2,3)4)59-55(66)68-29-39-37-26-16-14-24-35(37)36-25-15-17-27-38(36)39)69-53-42(57)47(45(61)40(28-60)70-53)74-54-43(58)48(73-51(64)34-22-12-7-13-23-34)46(72-50(63)33-20-10-6-11-21-33)41(71-54)30-67-49(62)32-18-8-5-9-19-32/h5-27,31,39-48,53-54,60-61H,28-30,57-58H2,1-4H3,(H,59,66)/t31-,40-,41-,42-,43-,44+,45+,46-,47-,48-,53+,54+/m1/s1
InChIKeyJICKODKJEJDFDY-ONKYPJIDSA-N
MW1032.11 g/mol
LogP4.79
Rot. Bonds17

About [(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

[(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 (PubChem CID 10772398) has the molecular formula C56H61N3O16 and a molecular weight of 1032.11 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10772398
Molecular FormulaC56H61N3O16
Molecular Weight1032.11 g/mol
Exact Mass1031.41
IUPAC Name[(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
SMILESC[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2N)[C@H]1N)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C56H61N3O16/c1-31(44(52(65)75-56(2,3)4)59-55(66)68-29-39-37-26-16-14-24-35(37)36-25-15-17-27-38(36)39)69-53-42(57)47(45(61)40(28-60)70-53)74-54-43(58)48(73-51(64)34-22-12-7-13-23-34)46(72-50(63)33-20-10-6-11-21-33)41(71-54)30-67-49(62)32-18-8-5-9-19-32/h5-27,31,39-48,53-54,60-61H,28-30,57-58H2,1-4H3,(H,59,66)/t31-,40-,41-,42-,43-,44+,45+,46-,47-,48-,53+,54+/m1/s1
InChIKeyJICKODKJEJDFDY-ONKYPJIDSA-N
XLogP4.79
TPSA272.95 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.11
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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,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)-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
(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
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
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoate
CID 11773868
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate
CID 153301488
(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
methyl 2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]acetate
CID 102012772
tert-butyl (2R,3R)-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoyl]amino]-3-hydroxybutanoate
CID 135034150
(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
1-O-tert-butyl 4-O-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 15487815

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2N)[C@H]1N)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is JICKODKJEJDFDY-ONKYPJIDSA-N. The full InChI is InChI=1S/C56H61N3O16/c1-31(44(52(65)75-56(2,3)4)59-55(66)68-29-39-37-26-16-14-24-35(37)36-25-15-17-27-38(36)39)69-53-42(57)47(45(61)40(28-60)70-53)74-54-43(58)48(73-51(64)34-22-12-7-13-23-34)46(72-50(63)33-20-10-6-11-21-33)41(71-54)30-67-49(62)32-18-8-5-9-19-32/h5-27,31,39-48,53-54,60-61H,28-30,57-58H2,1-4H3,(H,59,66)/t31-,40-,41-,42-,43-,44+,45+,46-,47-,48-,53+,54+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1032.11 g/mol, XLogP of 4.79, 17 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10772398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).