benzyl N-[6-[2-[4-[4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

C70H78FN5O23 — CID 59848268

About benzyl N-[6-[2-[4-[4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate

benzyl N-[6-[2-[4-[4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (PubChem CID 59848268) has the molecular formula C70H78FN5O23 and a molecular weight of 1376.40 g/mol. Its IUPAC name is benzyl N-[6-[2-[4-[4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)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-[6-[2-[4-[4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate
• PubChem CID: 59848268
• Molecular Formula: C70H78FN5O23
• Molecular Weight: 1376.40 g/mol
• Exact Mass: 1375.51
• IUPAC Name: benzyl N-[6-[2-[4-[4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)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(NCC1OC(OC2C(CF)OC(OC3C(O)C(NC(=O)OCc4ccccc4)CC(NC(=O)OCc4ccccc4)C3OC3OC4COC(c5ccccc5)OC4C(O)C3NC(=O)OCc3ccccc3)C2O)C(NC(=O)OCc2ccccc2)C(O)C1O)OCc1ccccc1
• InChI: InChI=1S/C70H78FN5O23/c71-32-48-59(98-63-51(75-69(85)91-37-43-25-13-4-14-26-43)55(79)54(78)49(94-63)33-72-66(82)88-34-40-19-7-1-8-20-40)57(81)65(93-48)99-61-53(77)46(73-67(83)89-35-41-21-9-2-10-22-41)31-47(74-68(84)90-36-42-23-11-3-12-24-42)58(61)96-64-52(76-70(86)92-38-44-27-15-5-16-28-44)56(80)60-50(95-64)39-87-62(97-60)45-29-17-6-18-30-45/h1-30,46-65,77-81H,31-39H2,(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,76,86)
• InChIKey: KLEFHAGLJHZEQB-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 366.64 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1376.40
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[2-[4-[4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)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-[6-[2-[4-[4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate (CID 59848268) is benzyl N-[6-[2-[4-[4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)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-[6-[2-[4-[4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)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-[6-[2-[4-[4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)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(NCC1OC(OC2C(CF)OC(OC3C(O)C(NC(=O)OCc4ccccc4)CC(NC(=O)OCc4ccccc4)C3OC3OC4COC(c5ccccc5)OC4C(O)C3NC(=O)OCc3ccccc3)C2O)C(NC(=O)OCc2ccccc2)C(O)C1O)OCc1ccccc1.

What is the InChIKey of benzyl N-[6-[2-[4-[4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)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 KLEFHAGLJHZEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H78FN5O23/c71-32-48-59(98-63-51(75-69(85)91-37-43-25-13-4-14-26-43)55(79)54(78)49(94-63)33-72-66(82)88-34-40-19-7-1-8-20-40)57(81)65(93-48)99-61-53(77)46(73-67(83)89-35-41-21-9-2-10-22-41)31-47(74-68(84)90-36-42-23-11-3-12-24-42)58(61)96-64-52(76-70(86)92-38-44-27-15-5-16-28-44)56(80)60-50(95-64)39-87-62(97-60)45-29-17-6-18-30-45/h1-30,46-65,77-81H,31-39H2,(H,72,82)(H,73,83)(H,74,84)(H,75,85)(H,76,86).

What are the key properties of benzyl N-[6-[2-[4-[4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]carbamate?

benzyl N-[6-[2-[4-[4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)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 1376.40 g/mol, XLogP of 4.72, 24 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-[2-[4-[4,5-dihydroxy-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)oxan-2-yl]oxy-5-(fluoromethyl)-3-hydroxyoxolan-2-yl]oxy-3-hydroxy-4,6-bis(phenylmethoxycarbonylamino)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 59848268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).