methyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate

C62H77N3O19 — CID 13071831

IUPACmethyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
SMILESCOC(=O)CCCCCCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N=[N+]=[N-])[C@H]1O[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C62H77N3O19/c1-39-51(73-34-43-24-14-10-15-25-43)55(74-35-44-26-16-11-17-27-44)57(75-36-45-28-18-12-19-29-45)62(77-39)84-58-56(83-60-50(64-65-63)54(79-42(4)68)52(78-41(3)67)47(80-60)37-72-40(2)66)53-48(38-76-59(82-53)46-30-20-13-21-31-46)81-61(58)71-33-23-9-7-6-8-22-32-49(69)70-5/h10-21,24-31,39,47-48,50-62H,6-9,22-23,32-38H2,1-5H3/t39-,47+,48+,50+,51+,52-,53-,54+,55+,56-,57-,58+,59?,60+,61+,62-/m0/s1
InChIKeyPJACTKSOYJOXMA-PGSLCCOFSA-N
MW1168.30 g/mol
LogP8.85
Rot. Bonds29

About methyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate

methyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate (PubChem CID 13071831) has the molecular formula C62H77N3O19 and a molecular weight of 1168.30 g/mol. Its IUPAC name is methyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate.

Molecular Properties

Compound Namemethyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
PubChem CID13071831
Molecular FormulaC62H77N3O19
Molecular Weight1168.30 g/mol
Exact Mass1167.52
IUPAC Namemethyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
SMILESCOC(=O)CCCCCCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N=[N+]=[N-])[C@H]1O[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C62H77N3O19/c1-39-51(73-34-43-24-14-10-15-25-43)55(74-35-44-26-16-11-17-27-44)57(75-36-45-28-18-12-19-29-45)62(77-39)84-58-56(83-60-50(64-65-63)54(79-42(4)68)52(78-41(3)67)47(80-60)37-72-40(2)66)53-48(38-76-59(82-53)46-30-20-13-21-31-46)81-61(58)71-33-23-9-7-6-8-22-32-49(69)70-5/h10-21,24-31,39,47-48,50-62H,6-9,22-23,32-38H2,1-5H3/t39-,47+,48+,50+,51+,52-,53-,54+,55+,56-,57-,58+,59?,60+,61+,62-/m0/s1
InChIKeyPJACTKSOYJOXMA-PGSLCCOFSA-N
XLogP8.85
TPSA255.49 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.30
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze methyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?
The IUPAC name of methyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate (CID 13071831) is methyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate.
What is the SMILES notation for methyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?
The canonical SMILES for methyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate is COC(=O)CCCCCCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@H](O[C@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N=[N+]=[N-])[C@H]1O[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of methyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?
The InChIKey is PJACTKSOYJOXMA-PGSLCCOFSA-N. The full InChI is InChI=1S/C62H77N3O19/c1-39-51(73-34-43-24-14-10-15-25-43)55(74-35-44-26-16-11-17-27-44)57(75-36-45-28-18-12-19-29-45)62(77-39)84-58-56(83-60-50(64-65-63)54(79-42(4)68)52(78-41(3)67)47(80-60)37-72-40(2)66)53-48(38-76-59(82-53)46-30-20-13-21-31-46)81-61(58)71-33-23-9-7-6-8-22-32-49(69)70-5/h10-21,24-31,39,47-48,50-62H,6-9,22-23,32-38H2,1-5H3/t39-,47+,48+,50+,51+,52-,53-,54+,55+,56-,57-,58+,59?,60+,61+,62-/m0/s1.
What are the key properties of methyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?
methyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate has a molecular weight of 1168.30 g/mol, XLogP of 8.85, 29 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[[(4aR,6R,7R,8S,8aS)-8-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-7-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate is sourced from PubChem (CID 13071831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).