benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate

C57H66N2O19 — CID 158028022

About benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate

benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate (PubChem CID 158028022) has the molecular formula C57H66N2O19 and a molecular weight of 1083.15 g/mol. Its IUPAC name is benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate
• PubChem CID: 158028022
• Molecular Formula: C57H66N2O19
• Molecular Weight: 1083.15 g/mol
• Exact Mass: 1082.43
• IUPAC Name: benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate
• SMILES: C[C@H]1C[C@H]2CC(=O)O[C@@H]2[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H]4CCC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@@H]1O[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C57H66N2O19/c1-30-24-35-25-40(61)74-47(35)51(46(30)75-54-42(59-57(66)69-28-32-16-8-3-9-17-32)44(63)50-39(73-54)29-67-52(76-50)34-20-12-5-13-21-34)78-55-45(64)49(38(26-60)72-55)77-53-41(58-56(65)68-27-31-14-6-2-7-15-31)43(62)48-37(71-53)23-22-36(70-48)33-18-10-4-11-19-33/h2-21,30,35-39,41-55,60,62-64H,22-29H2,1H3,(H,58,65)(H,59,66)/t30-,35-,36?,37-,38+,39+,41+,42+,43+,44+,45+,46+,47-,48+,49+,50+,51-,52?,53+,54+,55-/m0/s1
• InChIKey: ICMFTMRTYDHHHU-FLWULXRJSA-N
• XLogP: 3.99
• TPSA: 266.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.15
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate?

The IUPAC name of benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate (CID 158028022) is benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate?

The canonical SMILES for benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate is C[C@H]1C[C@H]2CC(=O)O[C@@H]2[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H]4CCC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@@H]1O[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate?

The InChIKey is ICMFTMRTYDHHHU-FLWULXRJSA-N. The full InChI is InChI=1S/C57H66N2O19/c1-30-24-35-25-40(61)74-47(35)51(46(30)75-54-42(59-57(66)69-28-32-16-8-3-9-17-32)44(63)50-39(73-54)29-67-52(76-50)34-20-12-5-13-21-34)78-55-45(64)49(38(26-60)72-55)77-53-41(58-56(65)68-27-31-14-6-2-7-15-31)43(62)48-37(71-53)23-22-36(70-48)33-18-10-4-11-19-33/h2-21,30,35-39,41-55,60,62-64H,22-29H2,1H3,(H,58,65)(H,59,66)/t30-,35-,36?,37-,38+,39+,41+,42+,43+,44+,45+,46+,47-,48+,49+,50+,51-,52?,53+,54+,55-/m0/s1.

What are the key properties of benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate?

benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate has a molecular weight of 1083.15 g/mol, XLogP of 3.99, 15 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R,3R,4R,4aS,8aS)-2-[(2R,3S,4R,5S)-5-[[(3aS,5S,6R,7S,7aS)-6-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-2-phenyl-7-(phenylmethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-7-yl]oxy]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-6-phenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]carbamate is sourced from PubChem (CID 158028022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).