(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C28H39ClN2O7 — CID 59557779

About (2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59557779) has the molecular formula C28H39ClN2O7 and a molecular weight of 551.08 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 59557779
• Molecular Formula: C28H39ClN2O7
• Molecular Weight: 551.08 g/mol
• Exact Mass: 550.24
• IUPAC Name: (2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CN1CCN(CCOCCOc2ccc(Cc3cc([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3Cl)cc2)CC1
• InChI: InChI=1S/C28H39ClN2O7/c1-30-8-10-31(11-9-30)12-13-36-14-15-37-22-5-2-19(3-6-22)16-21-17-20(4-7-23(21)29)28-27(35)26(34)25(33)24(18-32)38-28/h2-7,17,24-28,32-35H,8-16,18H2,1H3/t24-,25-,26+,27?,28-/m1/s1
• InChIKey: XGACZVLFWVPGNK-VLNFOUIWSA-N
• XLogP: 1.09
• TPSA: 115.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.08
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59557779) is (2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CN1CCN(CCOCCOc2ccc(Cc3cc([C@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3Cl)cc2)CC1.

What is the InChIKey of (2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is XGACZVLFWVPGNK-VLNFOUIWSA-N. The full InChI is InChI=1S/C28H39ClN2O7/c1-30-8-10-31(11-9-30)12-13-36-14-15-37-22-5-2-19(3-6-22)16-21-17-20(4-7-23(21)29)28-27(35)26(34)25(33)24(18-32)38-28/h2-7,17,24-28,32-35H,8-16,18H2,1H3/t24-,25-,26+,27?,28-/m1/s1.

What are the key properties of (2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 551.08 g/mol, XLogP of 1.09, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59557779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).