2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol

C72H80N2O11 — CID 71818028

About 2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol

2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol (PubChem CID 71818028) has the molecular formula C72H80N2O11 and a molecular weight of 1149.44 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol.

Molecular Properties

• Compound Name: 2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol
• PubChem CID: 71818028
• Molecular Formula: C72H80N2O11
• Molecular Weight: 1149.44 g/mol
• Exact Mass: 1148.58
• IUPAC Name: 2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol
• SMILES: OCCOC[C@H]1O[C@@](COCc2ccccc2)(O[C@H]2O[C@H](CN(CCNCc3ccccc3)Cc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C72H80N2O11/c75-43-44-76-54-65-67(79-50-60-33-17-5-18-34-60)70(82-53-63-39-23-8-24-40-63)72(84-65,55-77-48-58-29-13-3-14-30-58)85-71-69(81-52-62-37-21-7-22-38-62)68(80-51-61-35-19-6-20-36-61)66(78-49-59-31-15-4-16-32-59)64(83-71)47-74(46-57-27-11-2-12-28-57)42-41-73-45-56-25-9-1-10-26-56/h1-40,64-71,73,75H,41-55H2/t64-,65-,66-,67-,68+,69-,70+,71-,72+/m1/s1
• InChIKey: RMJYOAOUUZXUIE-HJOCDSFASA-N
• XLogP: 11.27
• TPSA: 127.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1149.44
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	2
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 2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol?

The IUPAC name of 2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol (CID 71818028) is 2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol.

What is the SMILES notation for 2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol?

The canonical SMILES for 2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol is OCCOC[C@H]1O[C@@](COCc2ccccc2)(O[C@H]2O[C@H](CN(CCNCc3ccccc3)Cc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of 2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol?

The InChIKey is RMJYOAOUUZXUIE-HJOCDSFASA-N. The full InChI is InChI=1S/C72H80N2O11/c75-43-44-76-54-65-67(79-50-60-33-17-5-18-34-60)70(82-53-63-39-23-8-24-40-63)72(84-65,55-77-48-58-29-13-3-14-30-58)85-71-69(81-52-62-37-21-7-22-38-62)68(80-51-61-35-19-6-20-36-61)66(78-49-59-31-15-4-16-32-59)64(83-71)47-74(46-57-27-11-2-12-28-57)42-41-73-45-56-25-9-1-10-26-56/h1-40,64-71,73,75H,41-55H2/t64-,65-,66-,67-,68+,69-,70+,71-,72+/m1/s1.

What are the key properties of 2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol?

2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol has a molecular weight of 1149.44 g/mol, XLogP of 11.27, 34 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R,4S,5S)-5-[(2R,3R,4S,5R,6R)-6-[[benzyl-[2-(benzylamino)ethyl]amino]methyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]methoxy]ethanol is sourced from PubChem (CID 71818028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).