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

C78H95N5O24 — CID 89342223

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

benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate (PubChem CID 89342223) has the molecular formula C78H95N5O24 and a molecular weight of 1486.63 g/mol. Its IUPAC name is benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate.

Molecular Properties

• Compound Name: benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate
• PubChem CID: 89342223
• Molecular Formula: C78H95N5O24
• Molecular Weight: 1486.63 g/mol
• Exact Mass: 1485.64
• IUPAC Name: benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate
• SMILES: C[C@H]1[C@@H](O[C@H]2[C@@H](OCCN(CCc3ccccc3)C(=O)OCc3ccccc3)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)[C@@H](O)CCNC(=O)OCc4ccccc4)C[C@H](NC(=O)OCc4ccccc4)[C@H]3O[C@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3C)O[C@@H]2CO)O[C@@H](CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C78H95N5O24/c1-47-61(86)64(89)58(40-80-76(92)98-43-51-25-13-5-14-26-51)101-71(47)106-67-59(41-84)102-74(69(67)95-38-37-83(36-34-49-21-9-3-10-22-49)78(94)100-45-53-29-17-7-18-30-53)107-68-63(88)55(81-70(90)57(85)33-35-79-75(91)97-42-50-23-11-4-12-24-50)39-56(82-77(93)99-44-52-27-15-6-16-28-52)65(68)104-72-48(2)62(87)66-60(103-72)46-96-73(105-66)54-31-19-8-20-32-54/h3-32,47-48,55-69,71-74,84-89H,33-46H2,1-2H3,(H,79,91)(H,80,92)(H,81,90)(H,82,93)/t47-,48-,55-,56+,57+,58+,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,71-,72-,73?,74+/m1/s1
• InChIKey: UTHIZMFKDGBORB-WEKCFUECSA-N
• XLogP: 5.19
• TPSA: 378.08 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1486.63
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate (CID 89342223) is benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate.

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

The canonical SMILES for benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate is C[C@H]1[C@@H](O[C@H]2[C@@H](OCCN(CCc3ccccc3)C(=O)OCc3ccccc3)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)[C@@H](O)CCNC(=O)OCc4ccccc4)C[C@H](NC(=O)OCc4ccccc4)[C@H]3O[C@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3C)O[C@@H]2CO)O[C@@H](CNC(=O)OCc2ccccc2)[C@@H](O)[C@@H]1O.

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

The InChIKey is UTHIZMFKDGBORB-WEKCFUECSA-N. The full InChI is InChI=1S/C78H95N5O24/c1-47-61(86)64(89)58(40-80-76(92)98-43-51-25-13-5-14-26-51)101-71(47)106-67-59(41-84)102-74(69(67)95-38-37-83(36-34-49-21-9-3-10-22-49)78(94)100-45-53-29-17-7-18-30-53)107-68-63(88)55(81-70(90)57(85)33-35-79-75(91)97-42-50-23-11-4-12-24-50)39-56(82-77(93)99-44-52-27-15-6-16-28-52)65(68)104-72-48(2)62(87)66-60(103-72)46-96-73(105-66)54-31-19-8-20-32-54/h3-32,47-48,55-69,71-74,84-89H,33-46H2,1-2H3,(H,79,91)(H,80,92)(H,81,90)(H,82,93)/t47-,48-,55-,56+,57+,58+,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,69-,71-,72-,73?,74+/m1/s1.

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

benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate has a molecular weight of 1486.63 g/mol, XLogP of 5.19, 31 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[2-[(2S,3R,4R,5R)-2-[(1R,2R,3S,5R,6S)-2-[[(4aR,6S,7R,8R,8aS)-8-hydroxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-5-[[(2S)-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(phenylmethoxycarbonylamino)cyclohexyl]oxy-4-[(2R,3R,4R,5S,6S)-4,5-dihydroxy-3-methyl-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl]oxyethyl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 89342223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).