1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol

C35H30O6 — CID 11006106

IUPAC1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol
SMILESCOc1cc(O)c2c(c1Cc1ccc(O)cc1)CCc1c(Cc3ccc(O)cc3)c(O)c(-c3ccccc3)c(O)c1-2
InChIInChI=1S/C35H30O6/c1-41-30-19-29(38)32-25(27(30)17-20-7-11-23(36)12-8-20)15-16-26-28(18-21-9-13-24(37)14-10-21)34(39)31(35(40)33(26)32)22-5-3-2-4-6-22/h2-14,19,36-40H,15-18H2,1H3
InChIKeyAYCMOFRTAVBQIM-UHFFFAOYSA-N
MW546.62 g/mol
LogP6.84
Rot. Bonds6

About 1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol

1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol (PubChem CID 11006106) has the molecular formula C35H30O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is 1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol.

Molecular Properties

Compound Name1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol
PubChem CID11006106
Molecular FormulaC35H30O6
Molecular Weight546.62 g/mol
Exact Mass546.20
IUPAC Name1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol
SMILESCOc1cc(O)c2c(c1Cc1ccc(O)cc1)CCc1c(Cc3ccc(O)cc3)c(O)c(-c3ccccc3)c(O)c1-2
InChIInChI=1S/C35H30O6/c1-41-30-19-29(38)32-25(27(30)17-20-7-11-23(36)12-8-20)15-16-26-28(18-21-9-13-24(37)14-10-21)34(39)31(35(40)33(26)32)22-5-3-2-4-6-22/h2-14,19,36-40H,15-18H2,1H3
InChIKeyAYCMOFRTAVBQIM-UHFFFAOYSA-N
XLogP6.84
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 56.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol?
The IUPAC name of 1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol (CID 11006106) is 1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol.
What is the SMILES notation for 1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol?
The canonical SMILES for 1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol is COc1cc(O)c2c(c1Cc1ccc(O)cc1)CCc1c(Cc3ccc(O)cc3)c(O)c(-c3ccccc3)c(O)c1-2.
What is the InChIKey of 1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol?
The InChIKey is AYCMOFRTAVBQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O6/c1-41-30-19-29(38)32-25(27(30)17-20-7-11-23(36)12-8-20)15-16-26-28(18-21-9-13-24(37)14-10-21)34(39)31(35(40)33(26)32)22-5-3-2-4-6-22/h2-14,19,36-40H,15-18H2,1H3.
What are the key properties of 1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol?
1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol has a molecular weight of 546.62 g/mol, XLogP of 6.84, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-3-phenyl-9,10-dihydrophenanthrene-2,4,5-triol is sourced from PubChem (CID 11006106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).