(3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one

C36H37NO8 — CID 69258164

About (3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one

(3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one (PubChem CID 69258164) has the molecular formula C36H37NO8 and a molecular weight of 611.69 g/mol. Its IUPAC name is (3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one.

Molecular Properties

• Compound Name: (3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one
• PubChem CID: 69258164
• Molecular Formula: C36H37NO8
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.25
• IUPAC Name: (3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one
• SMILES: O=C1[C@H](CC[C@H](O)c2ccccc2)[C@@H](c2ccc(-c3ccccc3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)N1c1ccccc1
• InChI: InChI=1S/C36H37NO8/c38-20-30-32(41)33(42)34(43)35(45-30)25-14-8-7-13-24(25)22-15-16-26(29(40)19-22)31-27(17-18-28(39)21-9-3-1-4-10-21)36(44)37(31)23-11-5-2-6-12-23/h1-16,19,27-28,30-35,38-43H,17-18,20H2/t27-,28+,30-,31-,32-,33+,34-,35+/m1/s1
• InChIKey: XVPBIUYTZYSXOY-DDPNQRHQSA-N
• XLogP: 3.79
• TPSA: 150.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one?

The IUPAC name of (3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one (CID 69258164) is (3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one.

What is the SMILES notation for (3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one?

The canonical SMILES for (3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one is O=C1[C@H](CC[C@H](O)c2ccccc2)[C@@H](c2ccc(-c3ccccc3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O)N1c1ccccc1.

What is the InChIKey of (3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one?

The InChIKey is XVPBIUYTZYSXOY-DDPNQRHQSA-N. The full InChI is InChI=1S/C36H37NO8/c38-20-30-32(41)33(42)34(43)35(45-30)25-14-8-7-13-24(25)22-15-16-26(29(40)19-22)31-27(17-18-28(39)21-9-3-1-4-10-21)36(44)37(31)23-11-5-2-6-12-23/h1-16,19,27-28,30-35,38-43H,17-18,20H2/t27-,28+,30-,31-,32-,33+,34-,35+/m1/s1.

What are the key properties of (3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one?

(3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one has a molecular weight of 611.69 g/mol, XLogP of 3.79, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-[(3S)-3-hydroxy-3-phenylpropyl]-4-[2-hydroxy-4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-phenylazetidin-2-one is sourced from PubChem (CID 69258164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).