(2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C29H34ClNO7 — CID 46926948

About (2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46926948) has the molecular formula C29H34ClNO7 and a molecular weight of 544.04 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 46926948
• Molecular Formula: C29H34ClNO7
• Molecular Weight: 544.04 g/mol
• Exact Mass: 543.20
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC[C@H](O)CNCc4ccccc4)cc3)c2)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C29H34ClNO7/c30-24-11-8-20(29-28(36)27(35)26(34)25(16-32)38-29)13-21(24)12-18-6-9-23(10-7-18)37-17-22(33)15-31-14-19-4-2-1-3-5-19/h1-11,13,22,25-29,31-36H,12,14-17H2/t22-,25-,26-,27+,28?,29+/m1/s1
• InChIKey: OBYLGBUFUORITD-CISHTFDASA-N
• XLogP: 1.98
• TPSA: 131.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.04
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46926948) is (2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC[C@H](O)CNCc4ccccc4)cc3)c2)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is OBYLGBUFUORITD-CISHTFDASA-N. The full InChI is InChI=1S/C29H34ClNO7/c30-24-11-8-20(29-28(36)27(35)26(34)25(16-32)38-29)13-21(24)12-18-6-9-23(10-7-18)37-17-22(33)15-31-14-19-4-2-1-3-5-19/h1-11,13,22,25-29,31-36H,12,14-17H2/t22-,25-,26-,27+,28?,29+/m1/s1.

What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 544.04 g/mol, XLogP of 1.98, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46926948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).