[(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(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]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate

C97H108N6O26Si — CID 89090814

About [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(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]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate

[(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(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]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate (PubChem CID 89090814) has the molecular formula C97H108N6O26Si and a molecular weight of 1802.03 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(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]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(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]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate
• PubChem CID: 89090814
• Molecular Formula: C97H108N6O26Si
• Molecular Weight: 1802.03 g/mol
• Exact Mass: 1800.71
• IUPAC Name: [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(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]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate
• SMILES: CC(C)(C)[Si](OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC(=O)[C@H](CCNC(=O)OCc3ccccc3)OC(=O)c3ccccc3)C[C@H](NC(=O)OCc3ccccc3)[C@H]2O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(=O)OCc2ccccc2)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CNC(=O)OCc2ccccc2)C[C@H](O)[C@H]1NC(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C97H108N6O26Si/c1-97(2,3)130(69-45-27-11-28-46-69,70-47-29-12-30-48-70)121-60-76-84(128-89-77(102-95(113)119-57-64-37-19-7-20-38-64)73(104)51-68(122-89)53-99-93(111)117-55-62-33-15-5-16-34-62)81(107)91(125-76)129-85-79(105)71(100-86(108)74(123-87(109)66-41-23-9-24-42-66)49-50-98-92(110)116-54-61-31-13-4-14-32-61)52-72(101-94(112)118-56-63-35-17-6-18-36-63)82(85)126-90-78(103-96(114)120-58-65-39-21-8-22-40-65)80(106)83-75(124-90)59-115-88(127-83)67-43-25-10-26-44-67/h4-48,68,71-85,88-91,104-107H,49-60H2,1-3H3,(H,98,110)(H,99,111)(H,100,108)(H,101,112)(H,102,113)(H,103,114)/t68-,71-,72+,73+,74+,75-,76-,77-,78-,79+,80-,81-,82-,83-,84-,85-,88?,89-,90-,91+/m1/s1
• InChIKey: UHNVDKPILQABRA-GVNYFYKTSA-N
• XLogP: 9.08
• TPSA: 411.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1802.03
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(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]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate?

The IUPAC name of [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(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]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate (CID 89090814) is [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(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]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate.

What is the SMILES notation for [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(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]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate?

The canonical SMILES for [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(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]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate is CC(C)(C)[Si](OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](NC(=O)[C@H](CCNC(=O)OCc3ccccc3)OC(=O)c3ccccc3)C[C@H](NC(=O)OCc3ccccc3)[C@H]2O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(=O)OCc2ccccc2)[C@H](O)[C@@H]1O[C@H]1O[C@@H](CNC(=O)OCc2ccccc2)C[C@H](O)[C@H]1NC(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(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]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate?

The InChIKey is UHNVDKPILQABRA-GVNYFYKTSA-N. The full InChI is InChI=1S/C97H108N6O26Si/c1-97(2,3)130(69-45-27-11-28-46-69,70-47-29-12-30-48-70)121-60-76-84(128-89-77(102-95(113)119-57-64-37-19-7-20-38-64)73(104)51-68(122-89)53-99-93(111)117-55-62-33-15-5-16-34-62)81(107)91(125-76)129-85-79(105)71(100-86(108)74(123-87(109)66-41-23-9-24-42-66)49-50-98-92(110)116-54-61-31-13-4-14-32-61)52-72(101-94(112)118-56-63-35-17-6-18-36-63)82(85)126-90-78(103-96(114)120-58-65-39-21-8-22-40-65)80(106)83-75(124-90)59-115-88(127-83)67-43-25-10-26-44-67/h4-48,68,71-85,88-91,104-107H,49-60H2,1-3H3,(H,98,110)(H,99,111)(H,100,108)(H,101,112)(H,102,113)(H,103,114)/t68-,71-,72+,73+,74+,75-,76-,77-,78-,79+,80-,81-,82-,83-,84-,85-,88?,89-,90-,91+/m1/s1.

What are the key properties of [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(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]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate?

[(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(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]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate has a molecular weight of 1802.03 g/mol, XLogP of 9.08, 34 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(1R,2S,3R,4R,5S)-4-[[(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]-3-[(2S,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-[(2R,3R,4S,6R)-4-hydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-hydroxy-5-(phenylmethoxycarbonylamino)cyclohexyl]amino]-1-oxo-4-(phenylmethoxycarbonylamino)butan-2-yl] benzoate is sourced from PubChem (CID 89090814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).