N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C44H51NO10 — CID 11803213

About N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 11803213) has the molecular formula C44H51NO10 and a molecular weight of 753.89 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
• PubChem CID: 11803213
• Molecular Formula: C44H51NO10
• Molecular Weight: 753.89 g/mol
• Exact Mass: 753.35
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
• SMILES: CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2C[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2O)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
• InChI: InChI=1S/C44H51NO10/c1-29(46)45-37-41(50-25-31-17-9-4-10-18-31)40(36(54-44(37)48-2)28-49-24-30-15-7-3-8-16-30)53-35-23-34-27-52-43(33-21-13-6-14-22-33)55-39(34)42(38(35)47)51-26-32-19-11-5-12-20-32/h3-22,34-44,47H,23-28H2,1-2H3,(H,45,46)/t34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-/m1/s1
• InChIKey: RJTNSBTUMUMNOO-CCHYDILLSA-N
• XLogP: 5.50
• TPSA: 123.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.89
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 11803213) is N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2C[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2O)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?

The InChIKey is RJTNSBTUMUMNOO-CCHYDILLSA-N. The full InChI is InChI=1S/C44H51NO10/c1-29(46)45-37-41(50-25-31-17-9-4-10-18-31)40(36(54-44(37)48-2)28-49-24-30-15-7-3-8-16-30)53-35-23-34-27-52-43(33-21-13-6-14-22-33)55-39(34)42(38(35)47)51-26-32-19-11-5-12-20-32/h3-22,34-44,47H,23-28H2,1-2H3,(H,45,46)/t34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-/m1/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?

N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 753.89 g/mol, XLogP of 5.50, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7R,8R,8aR)-7-hydroxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-6-yl]oxy]-2-methoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 11803213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).