(2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one

C38H38O7 — CID 163038006

About (2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one

(2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one (PubChem CID 163038006) has the molecular formula C38H38O7 and a molecular weight of 606.72 g/mol. Its IUPAC name is (2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one.

Molecular Properties

• Compound Name: (2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one
• PubChem CID: 163038006
• Molecular Formula: C38H38O7
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.26
• IUPAC Name: (2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one
• SMILES: COc1cc(C[C@H](C(=O)C[C@@H](O)CCc2ccc(O)c(OC)c2Cc2cccc3ccccc23)c2cccc(O)c2)ccc1O
• InChI: InChI=1S/C38H38O7/c1-44-37-20-24(13-17-34(37)41)19-32(27-10-6-11-29(39)21-27)36(43)23-30(40)16-14-26-15-18-35(42)38(45-2)33(26)22-28-9-5-8-25-7-3-4-12-31(25)28/h3-13,15,17-18,20-21,30,32,39-42H,14,16,19,22-23H2,1-2H3/t30-,32-/m0/s1
• InChIKey: CROYASXIUFUOHO-CDZUIXILSA-N
• XLogP: 6.84
• TPSA: 116.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one?

The IUPAC name of (2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one (CID 163038006) is (2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one.

What is the SMILES notation for (2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one?

The canonical SMILES for (2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one is COc1cc(C[C@H](C(=O)C[C@@H](O)CCc2ccc(O)c(OC)c2Cc2cccc3ccccc23)c2cccc(O)c2)ccc1O.

What is the InChIKey of (2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one?

The InChIKey is CROYASXIUFUOHO-CDZUIXILSA-N. The full InChI is InChI=1S/C38H38O7/c1-44-37-20-24(13-17-34(37)41)19-32(27-10-6-11-29(39)21-27)36(43)23-30(40)16-14-26-15-18-35(42)38(45-2)33(26)22-28-9-5-8-25-7-3-4-12-31(25)28/h3-13,15,17-18,20-21,30,32,39-42H,14,16,19,22-23H2,1-2H3/t30-,32-/m0/s1.

What are the key properties of (2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one?

(2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one has a molecular weight of 606.72 g/mol, XLogP of 6.84, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-hydroxy-7-[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)heptan-3-one is sourced from PubChem (CID 163038006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).