methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate

C78H102Cl3N5O30Si2 — CID 11297911

About methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11297911) has the molecular formula C78H102Cl3N5O30Si2 and a molecular weight of 1752.21 g/mol. Its IUPAC name is methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 11297911
• Molecular Formula: C78H102Cl3N5O30Si2
• Molecular Weight: 1752.21 g/mol
• Exact Mass: 1749.52
• IUPAC Name: methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: COC(=O)[C@H](CO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]3[C@H](O[C@@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(=O)OCC(Cl)(Cl)Cl)[C@H]2O)[C@H]1N=[N+]=[N-])NC(=O)OCc1ccccc1
• InChI: InChI=1S/C78H102Cl3N5O30Si2/c1-42(87)98-37-53-62(105-43(2)88)66(107-45(4)90)67(108-46(5)91)73(112-53)114-60-55(40-104-118(77(9,10)11,49-31-23-17-24-32-49)50-33-25-18-26-34-50)110-71(56(64(60)106-44(3)89)84-75(96)102-41-78(79,80)81)116-65-59(93)72(111-54-38-100-69(113-61(54)65)48-29-21-16-22-30-48)115-63-57(85-86-82)70(109-52(58(63)92)39-103-117(13,14)76(6,7)8)99-36-51(68(94)97-12)83-74(95)101-35-47-27-19-15-20-28-47/h15-34,51-67,69-73,92-93H,35-41H2,1-14H3,(H,83,95)(H,84,96)/t51-,52+,53+,54+,55+,56+,57+,58-,59+,60+,61-,62-,63+,64+,65+,66-,67+,69+,70-,71-,72-,73-/m0/s1
• InChIKey: CMPKVNGQZNDWFP-XIJZEKMZSA-N
• XLogP: 7.39
• TPSA: 434.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1752.21
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

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'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate (CID 11297911) is methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](CO[C@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@@H]3[C@H](O[C@@H]3O[C@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(=O)OCC(Cl)(Cl)Cl)[C@H]2O)[C@H]1N=[N+]=[N-])NC(=O)OCc1ccccc1.

What is the InChIKey of methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is CMPKVNGQZNDWFP-XIJZEKMZSA-N. The full InChI is InChI=1S/C78H102Cl3N5O30Si2/c1-42(87)98-37-53-62(105-43(2)88)66(107-45(4)90)67(108-46(5)91)73(112-53)114-60-55(40-104-118(77(9,10)11,49-31-23-17-24-32-49)50-33-25-18-26-34-50)110-71(56(64(60)106-44(3)89)84-75(96)102-41-78(79,80)81)116-65-59(93)72(111-54-38-100-69(113-61(54)65)48-29-21-16-22-30-48)115-63-57(85-86-82)70(109-52(58(63)92)39-103-117(13,14)76(6,7)8)99-36-51(68(94)97-12)83-74(95)101-35-47-27-19-15-20-28-47/h15-34,51-67,69-73,92-93H,35-41H2,1-14H3,(H,83,95)(H,84,96)/t51-,52+,53+,54+,55+,56+,57+,58-,59+,60+,61-,62-,63+,64+,65+,66-,67+,69+,70-,71-,72-,73-/m0/s1.

What are the key properties of methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate?

methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 1752.21 g/mol, XLogP of 7.39, 31 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11297911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).