benzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate

C100H106Cl3NO21 — CID 71763527

IUPACbenzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
SMILESC=CCO[C@@H]1O[C@H](C(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccc(OC)cc3)[C@H]2O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(=O)C(Cl)(Cl)Cl)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C100H106Cl3NO21/c1-5-55-109-96-91(117-63-76-47-29-13-30-48-76)88(116-62-75-45-27-12-28-46-75)89(90(123-96)94(105)118-65-77-49-31-14-32-50-77)122-97-93(87(114-61-74-43-25-11-26-44-74)83(67(2)119-97)111-58-71-37-19-8-20-38-71)125-98-92(86(115-64-78-51-53-79(107-4)54-52-78)82(68(3)120-98)110-57-70-35-17-7-18-36-70)124-95-81(104-99(106)100(101,102)103)85(113-60-73-41-23-10-24-42-73)84(112-59-72-39-21-9-22-40-72)80(121-95)66-108-56-69-33-15-6-16-34-69/h5-54,67-68,80-93,95-98H,1,55-66H2,2-4H3,(H,104,106)/t67-,68-,80+,81+,82-,83-,84-,85+,86+,87+,88-,89+,90-,91+,92+,93+,95+,96+,97-,98-/m0/s1
InChIKeyWFAOTRNUOPYUFV-HHJFVNDCSA-N
MW1764.29 g/mol
LogP16.79
Rot. Bonds42

About benzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate

benzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate (PubChem CID 71763527) has the molecular formula C100H106Cl3NO21 and a molecular weight of 1764.29 g/mol. Its IUPAC name is benzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
PubChem CID71763527
Molecular FormulaC100H106Cl3NO21
Molecular Weight1764.29 g/mol
Exact Mass1761.63
IUPAC Namebenzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
SMILESC=CCO[C@@H]1O[C@H](C(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccc(OC)cc3)[C@H]2O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(=O)C(Cl)(Cl)Cl)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C100H106Cl3NO21/c1-5-55-109-96-91(117-63-76-47-29-13-30-48-76)88(116-62-75-45-27-12-28-46-75)89(90(123-96)94(105)118-65-77-49-31-14-32-50-77)122-97-93(87(114-61-74-43-25-11-26-44-74)83(67(2)119-97)111-58-71-37-19-8-20-38-71)125-98-92(86(115-64-78-51-53-79(107-4)54-52-78)82(68(3)120-98)110-57-70-35-17-7-18-36-70)124-95-81(104-99(106)100(101,102)103)85(113-60-73-41-23-10-24-42-73)84(112-59-72-39-21-9-22-40-72)80(121-95)66-108-56-69-33-15-6-16-34-69/h5-54,67-68,80-93,95-98H,1,55-66H2,2-4H3,(H,104,106)/t67-,68-,80+,81+,82-,83-,84-,85+,86+,87+,88-,89+,90-,91+,92+,93+,95+,96+,97-,98-/m0/s1
InChIKeyWFAOTRNUOPYUFV-HHJFVNDCSA-N
XLogP16.79
TPSA221.54 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds42
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001764.29
LogP ≤ 516.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 25258997
[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6S)-3-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11040563
2,2,2-trichloro-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-4-phenylmethoxy-5,6-bis(prop-2-enoxy)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 11040554
[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-3-acetyloxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate
CID 42597602
N-[(4aR,6S,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-[(2S,3R,4R,5S,6S)-6-methyl-2-[(2R,3R,4R,5R,6S)-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
CID 25261649
N-[(4aR,6S,7R,8R,8aS)-8-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2-dimethyl-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
CID 25260357
(2R,3S,4S,5R,6R)-2-[(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11217034
(2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11479816
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5S,6S)-6-methyl-2-[(2R,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]oxy-5-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
CID 102507893
[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate
CID 10920171
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 100969790
benzyl (3R,4S,6R)-6-[(2S,4S,5R)-2-[(2S,5R,6S)-2-[(2S,5R,6S)-2-[(3R,4S,6R)-6-[(2S,4S,5R)-2,5-dimethyl-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-4,5,6-trimethyloxan-3-yl]oxy-3,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4-methyl-5-phenylmethoxy-3-[(2S,5R,6S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate
CID 118439303

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate?
The IUPAC name of benzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate (CID 71763527) is benzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate?
The canonical SMILES for benzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate is C=CCO[C@@H]1O[C@H](C(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccc(OC)cc3)[C@H]2O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(=O)C(Cl)(Cl)Cl)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate?
The InChIKey is WFAOTRNUOPYUFV-HHJFVNDCSA-N. The full InChI is InChI=1S/C100H106Cl3NO21/c1-5-55-109-96-91(117-63-76-47-29-13-30-48-76)88(116-62-75-45-27-12-28-46-75)89(90(123-96)94(105)118-65-77-49-31-14-32-50-77)122-97-93(87(114-61-74-43-25-11-26-44-74)83(67(2)119-97)111-58-71-37-19-8-20-38-71)125-98-92(86(115-64-78-51-53-79(107-4)54-52-78)82(68(3)120-98)110-57-70-35-17-7-18-36-70)124-95-81(104-99(106)100(101,102)103)85(113-60-73-41-23-10-24-42-73)84(112-59-72-39-21-9-22-40-72)80(121-95)66-108-56-69-33-15-6-16-34-69/h5-54,67-68,80-93,95-98H,1,55-66H2,2-4H3,(H,104,106)/t67-,68-,80+,81+,82-,83-,84-,85+,86+,87+,88-,89+,90-,91+,92+,93+,95+,96+,97-,98-/m0/s1.
What are the key properties of benzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate?
benzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate has a molecular weight of 1764.29 g/mol, XLogP of 16.79, 42 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3-[(2R,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-6-methyl-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate is sourced from PubChem (CID 71763527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).