benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate

C61H71N5O21 — CID 73353431

About benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate

benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate (PubChem CID 73353431) has the molecular formula C61H71N5O21 and a molecular weight of 1210.25 g/mol. Its IUPAC name is benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate
• PubChem CID: 73353431
• Molecular Formula: C61H71N5O21
• Molecular Weight: 1210.25 g/mol
• Exact Mass: 1209.46
• IUPAC Name: benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OCc1ccccc1)[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](NC(=O)OCc3ccccc3)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](NC(=O)OCc3ccccc3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=O)OCc4ccccc4)C[C@@H]3NC(=O)OCc3ccccc3)O[C@@H]2[C@@H]1O
• InChI: InChI=1S/C61H71N5O21/c1-66(61(77)82-34-39-25-15-6-16-26-39)46-49(70)53-43(83-55(46)87-56-51(72)48(69)45(44(29-67)84-56)65-60(76)81-33-38-23-13-5-14-24-38)28-42(64-59(75)80-32-37-21-11-4-12-22-37)54(86-53)85-52-41(63-58(74)79-31-36-19-9-3-10-20-36)27-40(47(68)50(52)71)62-57(73)78-30-35-17-7-2-8-18-35/h2-26,40-56,67-72H,27-34H2,1H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)/t40-,41+,42-,43+,44-,45-,46+,47+,48+,49-,50-,51-,52-,53+,54+,55-,56-/m1/s1
• InChIKey: SIZDDCVIZYYNAY-GWJMLISPSA-N
• XLogP: 2.97
• TPSA: 350.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.25
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate?

The IUPAC name of benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate (CID 73353431) is benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate.

What is the SMILES notation for benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate?

The canonical SMILES for benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate is CN(C(=O)OCc1ccccc1)[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](NC(=O)OCc3ccccc3)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](NC(=O)OCc3ccccc3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=O)OCc4ccccc4)C[C@@H]3NC(=O)OCc3ccccc3)O[C@@H]2[C@@H]1O.

What is the InChIKey of benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate?

The InChIKey is SIZDDCVIZYYNAY-GWJMLISPSA-N. The full InChI is InChI=1S/C61H71N5O21/c1-66(61(77)82-34-39-25-15-6-16-26-39)46-49(70)53-43(83-55(46)87-56-51(72)48(69)45(44(29-67)84-56)65-60(76)81-33-38-23-13-5-14-24-38)28-42(64-59(75)80-32-37-21-11-4-12-22-37)54(86-53)85-52-41(63-58(74)79-31-36-19-9-3-10-20-36)27-40(47(68)50(52)71)62-57(73)78-30-35-17-7-2-8-18-35/h2-26,40-56,67-72H,27-34H2,1H3,(H,62,73)(H,63,74)(H,64,75)(H,65,76)/t40-,41+,42-,43+,44-,45-,46+,47+,48+,49-,50-,51-,52-,53+,54+,55-,56-/m1/s1.

What are the key properties of benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate?

benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate has a molecular weight of 1210.25 g/mol, XLogP of 2.97, 20 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R,3S,4R,4aR,6S,7R,8aS)-6-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-2-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-7-(phenylmethoxycarbonylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl]-N-methylcarbamate is sourced from PubChem (CID 73353431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).