methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate

C58H75NO16 — CID 21307802

About methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate

methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate (PubChem CID 21307802) has the molecular formula C58H75NO16 and a molecular weight of 1042.23 g/mol. Its IUPAC name is methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate.

Molecular Properties

• Compound Name: methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
• PubChem CID: 21307802
• Molecular Formula: C58H75NO16
• Molecular Weight: 1042.23 g/mol
• Exact Mass: 1041.51
• IUPAC Name: methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
• SMILES: COC(=O)CCCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)C1NC(C)=O
• InChI: InChI=1S/C58H75NO16/c1-38-32-44(67-34-41-24-14-9-15-25-41)53(68-35-42-26-16-10-17-27-42)58(70-38)75-54-48(59-39(2)60)56(66-31-21-7-5-4-6-20-30-47(61)64-3)71-45(36-65-33-40-22-12-8-13-23-40)52(54)74-57-50(63)49(62)51-46(72-57)37-69-55(73-51)43-28-18-11-19-29-43/h8-19,22-29,38,44-46,48-58,62-63H,4-7,20-21,30-37H2,1-3H3,(H,59,60)/t38-,44+,45+,46+,48?,49+,50+,51-,52+,53-,54+,55?,56+,57-,58-/m0/s1
• InChIKey: WVAYWGXBQOBMES-GMVLKBEBSA-N
• XLogP: 6.99
• TPSA: 197.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.23
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate?

The IUPAC name of methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate (CID 21307802) is methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate.

What is the SMILES notation for methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate?

The canonical SMILES for methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)C[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)C1NC(C)=O.

What is the InChIKey of methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate?

The InChIKey is WVAYWGXBQOBMES-GMVLKBEBSA-N. The full InChI is InChI=1S/C58H75NO16/c1-38-32-44(67-34-41-24-14-9-15-25-41)53(68-35-42-26-16-10-17-27-42)58(70-38)75-54-48(59-39(2)60)56(66-31-21-7-5-4-6-20-30-47(61)64-3)71-45(36-65-33-40-22-12-8-13-23-40)52(54)74-57-50(63)49(62)51-46(72-57)37-69-55(73-51)43-28-18-11-19-29-43/h8-19,22-29,38,44-46,48-58,62-63H,4-7,20-21,30-37H2,1-3H3,(H,59,60)/t38-,44+,45+,46+,48?,49+,50+,51-,52+,53-,54+,55?,56+,57-,58-/m0/s1.

What are the key properties of methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate?

methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate has a molecular weight of 1042.23 g/mol, XLogP of 6.99, 26 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(2R,3R,4R,5S,6R)-5-[[(4aR,6S,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-acetamido-4-[(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate is sourced from PubChem (CID 21307802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).