methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate

C38H51NO13 — CID 67705151

About methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate

methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate (PubChem CID 67705151) has the molecular formula C38H51NO13 and a molecular weight of 729.82 g/mol. Its IUPAC name is methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate.

Molecular Properties

• Compound Name: methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
• PubChem CID: 67705151
• Molecular Formula: C38H51NO13
• Molecular Weight: 729.82 g/mol
• Exact Mass: 729.34
• IUPAC Name: methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
• SMILES: COC(=O)CCCCCCCCO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)[C@H]1NC(C)=O
• InChI: InChI=1S/C38H51NO13/c1-23(40)39-29-34(52-38-31(43)30(42)32-26(49-38)21-46-35(50-32)24-15-9-7-10-16-24)33-27(22-47-36(51-33)25-17-11-8-12-18-25)48-37(29)45-20-14-6-4-3-5-13-19-28(41)44-2/h7-12,15-18,26-27,29-38,42-43H,3-6,13-14,19-22H2,1-2H3,(H,39,40)/t26-,27-,29-,30-,31-,32+,33-,34-,35?,36?,37-,38+/m1/s1
• InChIKey: BVQKRRPBRMNDSB-SNRBWOOJSA-N
• XLogP: 3.20
• TPSA: 169.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.82
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-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,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate (CID 67705151) is methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-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,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-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,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-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]3COC(c4ccccc4)O[C@@H]3[C@H](O)[C@H]2O)[C@H]1NC(C)=O.

What is the InChIKey of methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?

The InChIKey is BVQKRRPBRMNDSB-SNRBWOOJSA-N. The full InChI is InChI=1S/C38H51NO13/c1-23(40)39-29-34(52-38-31(43)30(42)32-26(49-38)21-46-35(50-32)24-15-9-7-10-16-24)33-27(22-47-36(51-33)25-17-11-8-12-18-25)48-37(29)45-20-14-6-4-3-5-13-19-28(41)44-2/h7-12,15-18,26-27,29-38,42-43H,3-6,13-14,19-22H2,1-2H3,(H,39,40)/t26-,27-,29-,30-,31-,32+,33-,34-,35?,36?,37-,38+/m1/s1.

What are the key properties of methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate?

methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate has a molecular weight of 729.82 g/mol, XLogP of 3.20, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate is sourced from PubChem (CID 67705151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).