(2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one

C50H54N2O8 — CID 162792093

About (2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one

(2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one (PubChem CID 162792093) has the molecular formula C50H54N2O8 and a molecular weight of 810.99 g/mol. Its IUPAC name is (2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one.

Molecular Properties

• Compound Name: (2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one
• PubChem CID: 162792093
• Molecular Formula: C50H54N2O8
• Molecular Weight: 810.99 g/mol
• Exact Mass: 810.39
• IUPAC Name: (2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one
• SMILES: CCc1ccc2ccccc2c1Cc1c(C[C@H](Cc2cc[nH]c2)[C@H](O)[C@@H]2C=C[C@H](O)[C@@](Cc3ccc(O)c(OC)c3)(c3cc(O)cc(CNC)c3)C2=O)ccc(O)c1OC
• InChI: InChI=1S/C50H54N2O8/c1-5-33-11-12-34-8-6-7-9-39(34)41(33)26-42-35(13-16-44(55)48(42)60-4)24-36(20-31-18-19-52-29-31)47(57)40-14-17-46(56)50(49(40)58,27-30-10-15-43(54)45(23-30)59-3)37-21-32(28-51-2)22-38(53)25-37/h6-19,21-23,25,29,36,40,46-47,51-57H,5,20,24,26-28H2,1-4H3/t36-,40-,46-,47-,50+/m0/s1
• InChIKey: CSHAWTCZNMVDJA-AORCNODYSA-N
• XLogP: 7.23
• TPSA: 164.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.99
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one?

The IUPAC name of (2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one (CID 162792093) is (2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one.

What is the SMILES notation for (2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one?

The canonical SMILES for (2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one is CCc1ccc2ccccc2c1Cc1c(C[C@H](Cc2cc[nH]c2)[C@H](O)[C@@H]2C=C[C@H](O)[C@@](Cc3ccc(O)c(OC)c3)(c3cc(O)cc(CNC)c3)C2=O)ccc(O)c1OC.

What is the InChIKey of (2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one?

The InChIKey is CSHAWTCZNMVDJA-AORCNODYSA-N. The full InChI is InChI=1S/C50H54N2O8/c1-5-33-11-12-34-8-6-7-9-39(34)41(33)26-42-35(13-16-44(55)48(42)60-4)24-36(20-31-18-19-52-29-31)47(57)40-14-17-46(56)50(49(40)58,27-30-10-15-43(54)45(23-30)59-3)37-21-32(28-51-2)22-38(53)25-37/h6-19,21-23,25,29,36,40,46-47,51-57H,5,20,24,26-28H2,1-4H3/t36-,40-,46-,47-,50+/m0/s1.

What are the key properties of (2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one?

(2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one has a molecular weight of 810.99 g/mol, XLogP of 7.23, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one is sourced from PubChem (CID 162792093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).