(1R,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol

C41H50INO8 — CID 58443754

About (1R,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol

(1R,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol (PubChem CID 58443754) has the molecular formula C41H50INO8 and a molecular weight of 811.75 g/mol. Its IUPAC name is (1R,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol.

Molecular Properties

• Compound Name: (1R,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol
• PubChem CID: 58443754
• Molecular Formula: C41H50INO8
• Molecular Weight: 811.75 g/mol
• Exact Mass: 811.26
• IUPAC Name: (1R,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol
• SMILES: COc1ccc([C@@H](O)[C@@H](C)Oc2ccc(C3N[C@H](c4ccc(O[C@H](C)[C@H](O)c5ccc(OC)c(I)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1C
• InChI: InChI=1S/C41H50INO8/c1-22-18-29(12-14-32(22)46-6)40(44)25(4)50-34-16-10-27(20-36(34)48-8)38-23(2)24(3)39(43-38)28-11-17-35(37(21-28)49-9)51-26(5)41(45)30-13-15-33(47-7)31(42)19-30/h10-21,23-26,38-41,43-45H,1-9H3/t23-,24-,25-,26-,38?,39+,40+,41+/m1/s1
• InChIKey: VJYJHQIJBCJSFX-WXOZBFFUSA-N
• XLogP: 8.29
• TPSA: 107.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.75
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol?

The IUPAC name of (1R,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol (CID 58443754) is (1R,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol.

What is the SMILES notation for (1R,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol?

The canonical SMILES for (1R,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol is COc1ccc([C@@H](O)[C@@H](C)Oc2ccc(C3N[C@H](c4ccc(O[C@H](C)[C@H](O)c5ccc(OC)c(I)c5)c(OC)c4)[C@H](C)[C@H]3C)cc2OC)cc1C.

What is the InChIKey of (1R,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol?

The InChIKey is VJYJHQIJBCJSFX-WXOZBFFUSA-N. The full InChI is InChI=1S/C41H50INO8/c1-22-18-29(12-14-32(22)46-6)40(44)25(4)50-34-16-10-27(20-36(34)48-8)38-23(2)24(3)39(43-38)28-11-17-35(37(21-28)49-9)51-26(5)41(45)30-13-15-33(47-7)31(42)19-30/h10-21,23-26,38-41,43-45H,1-9H3/t23-,24-,25-,26-,38?,39+,40+,41+/m1/s1.

What are the key properties of (1R,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol?

(1R,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol has a molecular weight of 811.75 g/mol, XLogP of 8.29, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-[4-[(3R,4R,5S)-5-[4-[(1R,2R)-1-hydroxy-1-(3-iodo-4-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethylpyrrolidin-2-yl]-2-methoxyphenoxy]-1-(4-methoxy-3-methylphenyl)propan-1-ol is sourced from PubChem (CID 58443754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).