(5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one

C40H48N2O7 — CID 162825875

About (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one

(5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one (PubChem CID 162825875) has the molecular formula C40H48N2O7 and a molecular weight of 668.83 g/mol. Its IUPAC name is (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one.

Molecular Properties

• Compound Name: (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one
• PubChem CID: 162825875
• Molecular Formula: C40H48N2O7
• Molecular Weight: 668.83 g/mol
• Exact Mass: 668.35
• IUPAC Name: (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one
• SMILES: NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(O[C@@H]3CCN[C@H](Cc4ccccc4)C3)c2)ccc1O
• InChI: InChI=1S/C40H48N2O7/c41-26-48-38-20-29(13-16-36(38)45)12-15-33(43)25-34(44)21-30(14-11-27-7-3-1-4-8-27)31-22-37(46)40(47)39(23-31)49-35-17-18-42-32(24-35)19-28-9-5-2-6-10-28/h1-10,13,16,20,22-23,30,32,34-35,42,44-47H,11-12,14-15,17-19,21,24-26,41H2/t30-,32+,34+,35+/m0/s1
• InChIKey: ZDGULSIYSGGBMD-ZHADSICRSA-N
• XLogP: 5.90
• TPSA: 154.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.83
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one?

The IUPAC name of (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one (CID 162825875) is (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one.

What is the SMILES notation for (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one?

The canonical SMILES for (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one is NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(O[C@@H]3CCN[C@H](Cc4ccccc4)C3)c2)ccc1O.

What is the InChIKey of (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one?

The InChIKey is ZDGULSIYSGGBMD-ZHADSICRSA-N. The full InChI is InChI=1S/C40H48N2O7/c41-26-48-38-20-29(13-16-36(38)45)12-15-33(43)25-34(44)21-30(14-11-27-7-3-1-4-8-27)31-22-37(46)40(47)39(23-31)49-35-17-18-42-32(24-35)19-28-9-5-2-6-10-28/h1-10,13,16,20,22-23,30,32,34-35,42,44-47H,11-12,14-15,17-19,21,24-26,41H2/t30-,32+,34+,35+/m0/s1.

What are the key properties of (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one?

(5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one has a molecular weight of 668.83 g/mol, XLogP of 5.90, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3-[(2R,4R)-2-benzylpiperidin-4-yl]oxy-4,5-dihydroxyphenyl]-5-hydroxy-9-phenylnonan-3-one is sourced from PubChem (CID 162825875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).