(2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol

C41H46N4O8S — CID 10818871

About (2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol

(2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol (PubChem CID 10818871) has the molecular formula C41H46N4O8S and a molecular weight of 754.91 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol.

Molecular Properties

• Compound Name: (2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol
• PubChem CID: 10818871
• Molecular Formula: C41H46N4O8S
• Molecular Weight: 754.91 g/mol
• Exact Mass: 754.30
• IUPAC Name: (2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol
• SMILES: [N-]=[N+]=NCCCCCOC[C@@H]1O[C@H](OCCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[C@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C41H46N4O8S/c42-44-43-24-13-4-14-25-49-30-37-39(51-28-31-15-5-1-6-16-31)40(52-29-32-17-7-2-8-18-32)38(46)41(53-37)50-26-23-33-27-45(36-22-12-11-21-35(33)36)54(47,48)34-19-9-3-10-20-34/h1-3,5-12,15-22,27,37-41,46H,4,13-14,23-26,28-30H2/t37-,38+,39-,40-,41-/m0/s1
• InChIKey: SXAYJFFVLZMVHB-KTKYAAHISA-N
• XLogP: 7.19
• TPSA: 154.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.91
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol?

The IUPAC name of (2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol (CID 10818871) is (2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol.

What is the SMILES notation for (2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol?

The canonical SMILES for (2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol is [N-]=[N+]=NCCCCCOC[C@@H]1O[C@H](OCCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[C@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol?

The InChIKey is SXAYJFFVLZMVHB-KTKYAAHISA-N. The full InChI is InChI=1S/C41H46N4O8S/c42-44-43-24-13-4-14-25-49-30-37-39(51-28-31-15-5-1-6-16-31)40(52-29-32-17-7-2-8-18-32)38(46)41(53-37)50-26-23-33-27-45(36-22-12-11-21-35(33)36)54(47,48)34-19-9-3-10-20-34/h1-3,5-12,15-22,27,37-41,46H,4,13-14,23-26,28-30H2/t37-,38+,39-,40-,41-/m0/s1.

What are the key properties of (2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol?

(2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol has a molecular weight of 754.91 g/mol, XLogP of 7.19, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol is sourced from PubChem (CID 10818871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).