3-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol

C37H32O7 — CID 134152729

About 3-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol

3-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol (PubChem CID 134152729) has the molecular formula C37H32O7 and a molecular weight of 588.66 g/mol. Its IUPAC name is 3-(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: 3-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol
• PubChem CID: 134152729
• Molecular Formula: C37H32O7
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.21
• IUPAC Name: 3-(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(-c2c(O)c(Cc3ccc(O)cc3)c3c(c2OC)-c2ccc(O)cc2CC3)c2c1-c1ccc(O)cc1CC2
• InChI: InChI=1S/C37H32O7/c1-43-31-18-30(41)34(28-12-6-20-16-23(39)9-13-25(20)32(28)31)35-36(42)29(15-19-3-7-22(38)8-4-19)27-11-5-21-17-24(40)10-14-26(21)33(27)37(35)44-2/h3-4,7-10,13-14,16-18,38-42H,5-6,11-12,15H2,1-2H3
• InChIKey: IZNFJLPFHAYLPB-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 3-(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 3-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol (CID 134152729) is 3-(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 3-(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 3-(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(-c2c(O)c(Cc3ccc(O)cc3)c3c(c2OC)-c2ccc(O)cc2CC3)c2c1-c1ccc(O)cc1CC2.

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

What are the key properties of 3-(2,7-dihydroxy-4-methoxy-9,10-dihydrophenanthren-1-yl)-1-[(4-hydroxyphenyl)methyl]-4-methoxy-9,10-dihydrophenanthrene-2,7-diol?

3-(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 3-(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 134152729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).