6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol

C37H32O7 — CID 14863075

About 6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol

6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol (PubChem CID 14863075) has the molecular formula C37H32O7 and a molecular weight of 588.66 g/mol. Its IUPAC name is 6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol.

Molecular Properties

• Compound Name: 6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
• PubChem CID: 14863075
• Molecular Formula: C37H32O7
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.21
• IUPAC Name: 6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
• SMILES: COc1cc(O)c(Cc2ccc(O)cc2)c2c1-c1cc(-c3c(O)cc(OC)c4c3CCc3cc(O)ccc3-4)c(O)cc1CC2
• InChI: InChI=1S/C37H32O7/c1-43-33-17-31(41)28(13-19-3-7-22(38)8-4-19)25-10-5-21-15-30(40)29(16-27(21)37(25)33)35-26-11-6-20-14-23(39)9-12-24(20)36(26)34(44-2)18-32(35)42/h3-4,7-9,12,14-18,38-42H,5-6,10-11,13H2,1-2H3
• InChIKey: CEJUIYUILHHHHJ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 119.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol?

The IUPAC name of 6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol (CID 14863075) is 6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol.

What is the SMILES notation for 6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol?

The canonical SMILES for 6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol is COc1cc(O)c(Cc2ccc(O)cc2)c2c1-c1cc(-c3c(O)cc(OC)c4c3CCc3cc(O)ccc3-4)c(O)cc1CC2.

What is the InChIKey of 6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol?

The InChIKey is CEJUIYUILHHHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32O7/c1-43-33-17-31(41)28(13-19-3-7-22(38)8-4-19)25-10-5-21-15-30(40)29(16-27(21)37(25)33)35-26-11-6-20-14-23(39)9-12-24(20)36(26)34(44-2)18-32(35)42/h3-4,7-9,12,14-18,38-42H,5-6,10-11,13H2,1-2H3.

What are the key properties of 6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol?

6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol has a molecular weight of 588.66 g/mol, XLogP of 7.02, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol is sourced from PubChem (CID 14863075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).