[(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

C62H64Cl3N5O18 — CID 10725088

IUPAC[(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
SMILESC[C@@H](O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1N=[N+]=[N-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C62H64Cl3N5O18/c1-34(45(55(74)88-60(2,3)4)67-58(75)79-30-42-40-28-18-16-26-38(40)39-27-17-19-29-41(39)42)81-57-47(69-70-66)51-49(86-61(5,6)87-51)44(83-57)32-78-56-46(68-59(76)80-33-62(63,64)65)50(85-54(73)37-24-14-9-15-25-37)48(84-53(72)36-22-12-8-13-23-36)43(82-56)31-77-52(71)35-20-10-7-11-21-35/h7-29,34,42-51,56-57H,30-33H2,1-6H3,(H,67,75)(H,68,76)/t34-,43-,44-,45+,46-,47-,48-,49+,50-,51-,56-,57+/m1/s1
InChIKeyPOYIDNRIDWKWIG-YFPLGDPRSA-N
MW1273.57 g/mol
LogP10.08
Rot. Bonds20

About [(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

[(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 (PubChem CID 10725088) has the molecular formula C62H64Cl3N5O18 and a molecular weight of 1273.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10725088
Molecular FormulaC62H64Cl3N5O18
Molecular Weight1273.57 g/mol
Exact Mass1271.33
IUPAC Name[(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
SMILESC[C@@H](O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1N=[N+]=[N-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C62H64Cl3N5O18/c1-34(45(55(74)88-60(2,3)4)67-58(75)79-30-42-40-28-18-16-26-38(40)39-27-17-19-29-41(39)42)81-57-47(69-70-66)51-49(86-61(5,6)87-51)44(83-57)32-78-56-46(68-59(76)80-33-62(63,64)65)50(85-54(73)37-24-14-9-15-25-37)48(84-53(72)36-22-12-8-13-23-36)43(82-56)31-77-52(71)35-20-10-7-11-21-35/h7-29,34,42-51,56-57H,30-33H2,1-6H3,(H,67,75)(H,68,76)/t34-,43-,44-,45+,46-,47-,48-,49+,50-,51-,56-,57+/m1/s1
InChIKeyPOYIDNRIDWKWIG-YFPLGDPRSA-N
XLogP10.08
TPSA286.00 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.57
LogP ≤ 510.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 10843341
(4S)-4-acetamido-5-[(2S)-2-[[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[(2S,3R,4R,5R,6R)-3-azido-4-[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-6-(benzoyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 102065274
(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)-6-[[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-3,4-bis(phenylmethoxy)oxan-2-yl]methoxy]-3,4-dibenzoyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
CID 102466047
[(2R,3S,4R,5R,6R)-3,4-dibenzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
CID 10605408
(2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 11028939
[(2R,3S,4R,5R,6S)-4-benzoyloxy-3-[(2S,3R,4S,5S,6R)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-phenylmethoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl benzoate
CID 11051383
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
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H](O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1N=[N+]=[N-])[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is POYIDNRIDWKWIG-YFPLGDPRSA-N. The full InChI is InChI=1S/C62H64Cl3N5O18/c1-34(45(55(74)88-60(2,3)4)67-58(75)79-30-42-40-28-18-16-26-38(40)39-27-17-19-29-41(39)42)81-57-47(69-70-66)51-49(86-61(5,6)87-51)44(83-57)32-78-56-46(68-59(76)80-33-62(63,64)65)50(85-54(73)37-24-14-9-15-25-37)48(84-53(72)36-22-12-8-13-23-36)43(82-56)31-77-52(71)35-20-10-7-11-21-35/h7-29,34,42-51,56-57H,30-33H2,1-6H3,(H,67,75)(H,68,76)/t34-,43-,44-,45+,46-,47-,48-,49+,50-,51-,56-,57+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1273.57 g/mol, XLogP of 10.08, 20 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10725088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).