2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde

C32H36ClNO6S — CID 123631486

About 2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde

2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde (PubChem CID 123631486) has the molecular formula C32H36ClNO6S and a molecular weight of 598.16 g/mol. Its IUPAC name is 2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde
• PubChem CID: 123631486
• Molecular Formula: C32H36ClNO6S
• Molecular Weight: 598.16 g/mol
• Exact Mass: 597.20
• IUPAC Name: 2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde
• SMILES: CCOc1ccc(Cc2cc([C@@H]3O[C@H](CSc4ccccc4C4CCCN4C=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
• InChI: InChI=1S/C32H36ClNO6S/c1-2-39-23-12-9-20(10-13-23)16-22-17-21(11-14-25(22)33)32-31(38)30(37)29(36)27(40-32)18-41-28-8-4-3-6-24(28)26-7-5-15-34(26)19-35/h3-4,6,8-14,17,19,26-27,29-32,36-38H,2,5,7,15-16,18H2,1H3/t26?,27-,29-,30+,31-,32+/m1/s1
• InChIKey: HLIUNLFPCPMMRB-HPBAPQCZSA-N
• XLogP: 4.94
• TPSA: 99.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.16
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde?

The IUPAC name of 2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde (CID 123631486) is 2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde.

What is the SMILES notation for 2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde?

The canonical SMILES for 2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CSc4ccccc4C4CCCN4C=O)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.

What is the InChIKey of 2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde?

The InChIKey is HLIUNLFPCPMMRB-HPBAPQCZSA-N. The full InChI is InChI=1S/C32H36ClNO6S/c1-2-39-23-12-9-20(10-13-23)16-22-17-21(11-14-25(22)33)32-31(38)30(37)29(36)27(40-32)18-41-28-8-4-3-6-24(28)26-7-5-15-34(26)19-35/h3-4,6,8-14,17,19,26-27,29-32,36-38H,2,5,7,15-16,18H2,1H3/t26?,27-,29-,30+,31-,32+/m1/s1.

What are the key properties of 2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde?

2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde has a molecular weight of 598.16 g/mol, XLogP of 4.94, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 123631486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).