benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

C87H104N8O28 — CID 59848277

About benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 59848277) has the molecular formula C87H104N8O28 and a molecular weight of 1709.82 g/mol. Its IUPAC name is benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
• PubChem CID: 59848277
• Molecular Formula: C87H104N8O28
• Molecular Weight: 1709.82 g/mol
• Exact Mass: 1708.70
• IUPAC Name: benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
• SMILES: O=C(NCCCNCCO[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CNC(=O)OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H](O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(=O)OCc2ccccc2)[C@@H](NC(=O)OCc2ccccc2)C[C@H]1NC(=O)[C@@H](O)CCNC(=O)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C87H104N8O28/c96-45-64-74(122-79-66(94-86(107)115-50-57-31-16-5-17-32-57)69(99)68(98)63(117-79)44-91-84(105)113-48-55-27-12-3-13-28-55)71(101)81(118-64)123-76-72(109-42-41-88-38-22-39-89-82(103)111-46-53-23-8-1-9-24-53)60(92-77(102)62(97)37-40-90-83(104)112-47-54-25-10-2-11-26-54)43-61(93-85(106)114-49-56-29-14-4-15-30-56)73(76)120-80-67(95-87(108)116-51-58-33-18-6-19-34-58)70(100)75-65(119-80)52-110-78(121-75)59-35-20-7-21-36-59/h1-21,23-36,60-76,78-81,88,96-101H,22,37-52H2,(H,89,103)(H,90,104)(H,91,105)(H,92,102)(H,93,106)(H,94,107)(H,95,108)/t60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72+,73-,74-,75-,76-,78?,79-,80-,81+/m1/s1
• InChIKey: CLOMKMBMLWMICL-HRLXHIARSA-N
• XLogP: 4.54
• TPSA: 475.56 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 38
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1709.82
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The IUPAC name of benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 59848277) is benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate.

What is the SMILES notation for benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The canonical SMILES for benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is O=C(NCCCNCCO[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CNC(=O)OCc4ccccc4)[C@@H](O)[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H](O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(=O)OCc2ccccc2)[C@@H](NC(=O)OCc2ccccc2)C[C@H]1NC(=O)[C@@H](O)CCNC(=O)OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

The InChIKey is CLOMKMBMLWMICL-HRLXHIARSA-N. The full InChI is InChI=1S/C87H104N8O28/c96-45-64-74(122-79-66(94-86(107)115-50-57-31-16-5-17-32-57)69(99)68(98)63(117-79)44-91-84(105)113-48-55-27-12-3-13-28-55)71(101)81(118-64)123-76-72(109-42-41-88-38-22-39-89-82(103)111-46-53-23-8-1-9-24-53)60(92-77(102)62(97)37-40-90-83(104)112-47-54-25-10-2-11-26-54)43-61(93-85(106)114-49-56-29-14-4-15-30-56)73(76)120-80-67(95-87(108)116-51-58-33-18-6-19-34-58)70(100)75-65(119-80)52-110-78(121-75)59-35-20-7-21-36-59/h1-21,23-36,60-76,78-81,88,96-101H,22,37-52H2,(H,89,103)(H,90,104)(H,91,105)(H,92,102)(H,93,106)(H,94,107)(H,95,108)/t60-,61+,62+,63+,64-,65-,66-,67-,68-,69-,70-,71-,72+,73-,74-,75-,76-,78?,79-,80-,81+/m1/s1.

What are the key properties of benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate has a molecular weight of 1709.82 g/mol, XLogP of 4.54, 38 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4aR,6S,7R,8R,8aS)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-6-(phenylmethoxycarbonylamino)-3-[2-[3-(phenylmethoxycarbonylamino)propylamino]ethoxy]cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate is sourced from PubChem (CID 59848277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).