(2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one

C39H43NO6 — CID 163024753

About (2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one

(2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one (PubChem CID 163024753) has the molecular formula C39H43NO6 and a molecular weight of 621.77 g/mol. Its IUPAC name is (2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one.

Molecular Properties

• Compound Name: (2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one
• PubChem CID: 163024753
• Molecular Formula: C39H43NO6
• Molecular Weight: 621.77 g/mol
• Exact Mass: 621.31
• IUPAC Name: (2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one
• SMILES: CCc1cc(C[C@@H](Cc2ccc(O)c(OC)c2)C(=O)C[C@@H](O)[C@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2)cc2ccccc12
• InChI: InChI=1S/C39H43NO6/c1-4-29-18-28(19-30-7-5-6-8-33(29)30)20-32(16-26-10-12-35(42)39(22-26)46-3)37(44)23-36(43)31(17-27-13-14-40-24-27)15-25-9-11-34(41)38(21-25)45-2/h5-14,18-19,21-22,24,31-32,36,40-43H,4,15-17,20,23H2,1-3H3/t31-,32+,36+/m0/s1
• InChIKey: XWQRBTNEHJTDRE-MFNWSBMRSA-N
• XLogP: 6.98
• TPSA: 112.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.77
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one?

The IUPAC name of (2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one (CID 163024753) is (2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one.

What is the SMILES notation for (2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one?

The canonical SMILES for (2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one is CCc1cc(C[C@@H](Cc2ccc(O)c(OC)c2)C(=O)C[C@@H](O)[C@H](Cc2cc[nH]c2)Cc2ccc(O)c(OC)c2)cc2ccccc12.

What is the InChIKey of (2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one?

The InChIKey is XWQRBTNEHJTDRE-MFNWSBMRSA-N. The full InChI is InChI=1S/C39H43NO6/c1-4-29-18-28(19-30-7-5-6-8-33(29)30)20-32(16-26-10-12-35(42)39(22-26)46-3)37(44)23-36(43)31(17-27-13-14-40-24-27)15-25-9-11-34(41)38(21-25)45-2/h5-14,18-19,21-22,24,31-32,36,40-43H,4,15-17,20,23H2,1-3H3/t31-,32+,36+/m0/s1.

What are the key properties of (2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one?

(2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one has a molecular weight of 621.77 g/mol, XLogP of 6.98, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6S)-1-(4-ethylnaphthalen-2-yl)-5-hydroxy-2,6-bis[(4-hydroxy-3-methoxyphenyl)methyl]-7-(1H-pyrrol-3-yl)heptan-3-one is sourced from PubChem (CID 163024753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).