(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one

C29H47NO5 — CID 157129833

About (3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one

(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one (PubChem CID 157129833) has the molecular formula C29H47NO5 and a molecular weight of 489.70 g/mol. Its IUPAC name is (3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one.

Molecular Properties

• Compound Name: (3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one
• PubChem CID: 157129833
• Molecular Formula: C29H47NO5
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.35
• IUPAC Name: (3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one
• SMILES: CC[C@H](C)[C@H](C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC
• InChI: InChI=1S/C29H47NO5/c1-8-19(2)21(4)26(34-6)18-27(32)30-16-12-15-24(30)29(35-7)22(5)25(31)17-20(3)28(33)23-13-10-9-11-14-23/h9-11,13-14,19-22,24,26,28-29,33H,8,12,15-18H2,1-7H3/t19-,20-,21-,22-,24-,26+,28+,29+/m0/s1
• InChIKey: NHFVOFWOFJGYPB-DKPKTEEWSA-N
• XLogP: 5.04
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one?

The IUPAC name of (3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one (CID 157129833) is (3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one.

What is the SMILES notation for (3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one?

The canonical SMILES for (3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one is CC[C@H](C)[C@H](C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC.

What is the InChIKey of (3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one?

The InChIKey is NHFVOFWOFJGYPB-DKPKTEEWSA-N. The full InChI is InChI=1S/C29H47NO5/c1-8-19(2)21(4)26(34-6)18-27(32)30-16-12-15-24(30)29(35-7)22(5)25(31)17-20(3)28(33)23-13-10-9-11-14-23/h9-11,13-14,19-22,24,26,28-29,33H,8,12,15-18H2,1-7H3/t19-,20-,21-,22-,24-,26+,28+,29+/m0/s1.

What are the key properties of (3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one?

(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one has a molecular weight of 489.70 g/mol, XLogP of 5.04, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one is sourced from PubChem (CID 157129833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).