N-[(2R,4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C48H50N2O10S — CID 10919967

About N-[(2R,4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(2R,4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 10919967) has the molecular formula C48H50N2O10S and a molecular weight of 847.00 g/mol. Its IUPAC name is N-[(2R,4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• PubChem CID: 10919967
• Molecular Formula: C48H50N2O10S
• Molecular Weight: 847.00 g/mol
• Exact Mass: 846.32
• IUPAC Name: N-[(2R,4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(C)=O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1Sc1ccccc1
• InChI: InChI=1S/C48H50N2O10S/c1-30(51)49-39-41(53)43-37(28-55-45(59-43)32-18-8-3-9-19-32)57-46(39)60-44-38(58-47(40(42(44)54)50-31(2)52)61-36-26-16-7-17-27-36)29-56-48(33-20-10-4-11-21-33,34-22-12-5-13-23-34)35-24-14-6-15-25-35/h3-27,37-47,53-54H,28-29H2,1-2H3,(H,49,51)(H,50,52)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47+/m1/s1
• InChIKey: KGDCRPMKJJFQBN-RCAKKYQFSA-N
• XLogP: 5.47
• TPSA: 154.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.00
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

The IUPAC name of N-[(2R,4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 10919967) is N-[(2R,4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

What is the SMILES notation for N-[(2R,4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

The canonical SMILES for N-[(2R,4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2NC(C)=O)[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H]1Sc1ccccc1.

What is the InChIKey of N-[(2R,4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

The InChIKey is KGDCRPMKJJFQBN-RCAKKYQFSA-N. The full InChI is InChI=1S/C48H50N2O10S/c1-30(51)49-39-41(53)43-37(28-55-45(59-43)32-18-8-3-9-19-32)57-46(39)60-44-38(58-47(40(42(44)54)50-31(2)52)61-36-26-16-7-17-27-36)29-56-48(33-20-10-4-11-21-33,34-22-12-5-13-23-34)35-24-14-6-15-25-35/h3-27,37-47,53-54H,28-29H2,1-2H3,(H,49,51)(H,50,52)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46+,47+/m1/s1.

What are the key properties of N-[(2R,4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?

N-[(2R,4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 847.00 g/mol, XLogP of 5.47, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4aR,6S,7R,8R,8aS)-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-phenylsulfanyl-2-(trityloxymethyl)oxan-3-yl]oxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 10919967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).