[(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate

C87H109NO23 — CID 131973407

About [(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate

[(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate (PubChem CID 131973407) has the molecular formula C87H109NO23 and a molecular weight of 1536.81 g/mol. Its IUPAC name is [(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate
• PubChem CID: 131973407
• Molecular Formula: C87H109NO23
• Molecular Weight: 1536.81 g/mol
• Exact Mass: 1535.74
• IUPAC Name: [(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate
• SMILES: [H]/N=C(\C)O[C@H]1OC(C)[C@H](OC(C)=O)C(O[C@@H]2OC(C)[C@H](C)[C@@H]3OC(C)(C)OC23)[C@H]1O[C@@H]1OC(C)[C@H](O[C@@H]2OC[C@@H](C)C(O[C@@H]3OCC4(COCc5ccccc5)O[C@@H](c5ccccc5)O[C@H]34)[C@H]2OCc2ccccc2)C(O[C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@H]2C)[C@@H]1C
• InChI: InChI=1S/C87H109NO23/c1-51-42-95-82(75(94-47-64-38-26-16-27-39-64)67(51)103-85-78-87(50-96-85,49-91-44-61-32-20-13-21-33-61)111-81(108-78)65-40-28-17-29-41-65)105-71-56(6)98-79(107-76-74(72(101-59(9)89)57(7)99-83(76)100-58(8)88)106-84-77-70(52(2)55(5)97-84)109-86(10,11)110-77)54(4)69(71)104-80-53(3)68(92-45-62-34-22-14-23-35-62)73(93-46-63-36-24-15-25-37-63)66(102-80)48-90-43-60-30-18-12-19-31-60/h12-41,51-57,66-85,88H,42-50H2,1-11H3/b88-58+/t51-,52+,53-,54+,55?,56?,57?,66?,67?,68?,69?,70+,71+,72+,73-,74?,75-,76-,77?,78-,79+,80+,81+,82+,83-,84+,85+,87?/m1/s1
• InChIKey: XSARTPSHUZCZSK-MTYMRRPTSA-N
• XLogP: 12.64
• TPSA: 243.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.81
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate (CID 131973407) is [(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate is [H]/N=C(\C)O[C@H]1OC(C)[C@H](OC(C)=O)C(O[C@@H]2OC(C)[C@H](C)[C@@H]3OC(C)(C)OC23)[C@H]1O[C@@H]1OC(C)[C@H](O[C@@H]2OC[C@@H](C)C(O[C@@H]3OCC4(COCc5ccccc5)O[C@@H](c5ccccc5)O[C@H]34)[C@H]2OCc2ccccc2)C(O[C@@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)[C@H]2C)[C@@H]1C.

What is the InChIKey of [(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate?

The InChIKey is XSARTPSHUZCZSK-MTYMRRPTSA-N. The full InChI is InChI=1S/C87H109NO23/c1-51-42-95-82(75(94-47-64-38-26-16-27-39-64)67(51)103-85-78-87(50-96-85,49-91-44-61-32-20-13-21-33-61)111-81(108-78)65-40-28-17-29-41-65)105-71-56(6)98-79(107-76-74(72(101-59(9)89)57(7)99-83(76)100-58(8)88)106-84-77-70(52(2)55(5)97-84)109-86(10,11)110-77)54(4)69(71)104-80-53(3)68(92-45-62-34-22-14-23-35-62)73(93-46-63-36-24-15-25-37-63)66(102-80)48-90-43-60-30-18-12-19-31-60/h12-41,51-57,66-85,88H,42-50H2,1-11H3/b88-58+/t51-,52+,53-,54+,55?,56?,57?,66?,67?,68?,69?,70+,71+,72+,73-,74?,75-,76-,77?,78-,79+,80+,81+,82+,83-,84+,85+,87?/m1/s1.

What are the key properties of [(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate?

[(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate has a molecular weight of 1536.81 g/mol, XLogP of 12.64, 30 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,6R)-5-[(2S,3S,5S)-5-[(2S,3R,5R)-4-[[(2S,6S,6aS)-2-phenyl-3a-(phenylmethoxymethyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]oxy]-5-methyl-3-phenylmethoxyoxan-2-yl]oxy-3,6-dimethyl-4-[(2R,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-6-ethanimidoyloxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 131973407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).