8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol

C45H38O9 — CID 171350630

IUPAC8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol
SMILESCOc1cc(O)c2c(c1)CCc1cc(O)c(-c3c(OC)cc(O)c4c3CCc3c-4ccc(O)c3-c3c(OC)cc(O)c4c3CCc3cc(O)ccc3-4)cc1-2
InChIInChI=1S/C45H38O9/c1-52-25-15-23-5-4-22-16-34(48)32(18-31(22)40(23)35(49)17-25)43-29-11-10-28-27(42(29)37(51)19-38(43)53-2)12-13-33(47)44(28)45-30-8-6-21-14-24(46)7-9-26(21)41(30)36(50)20-39(45)54-3/h7,9,12-20,46-51H,4-6,8,10-11H2,1-3H3
InChIKeyXRABKGVOXQIZSD-UHFFFAOYSA-N
MW722.79 g/mol
LogP8.58
Rot. Bonds5

About 8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol

8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol (PubChem CID 171350630) has the molecular formula C45H38O9 and a molecular weight of 722.79 g/mol. Its IUPAC name is 8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol.

Molecular Properties

Compound Name8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol
PubChem CID171350630
Molecular FormulaC45H38O9
Molecular Weight722.79 g/mol
Exact Mass722.25
IUPAC Name8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol
SMILESCOc1cc(O)c2c(c1)CCc1cc(O)c(-c3c(OC)cc(O)c4c3CCc3c-4ccc(O)c3-c3c(OC)cc(O)c4c3CCc3cc(O)ccc3-4)cc1-2
InChIInChI=1S/C45H38O9/c1-52-25-15-23-5-4-22-16-34(48)32(18-31(22)40(23)35(49)17-25)43-29-11-10-28-27(42(29)37(51)19-38(43)53-2)12-13-33(47)44(28)45-30-8-6-21-14-24(46)7-9-26(21)41(30)36(50)20-39(45)54-3/h7,9,12-20,46-51H,4-6,8,10-11H2,1-3H3
InChIKeyXRABKGVOXQIZSD-UHFFFAOYSA-N
XLogP8.58
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.79
LogP ≤ 58.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol?
The IUPAC name of 8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol (CID 171350630) is 8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol.
What is the SMILES notation for 8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol?
The canonical SMILES for 8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol is COc1cc(O)c2c(c1)CCc1cc(O)c(-c3c(OC)cc(O)c4c3CCc3c-4ccc(O)c3-c3c(OC)cc(O)c4c3CCc3cc(O)ccc3-4)cc1-2.
What is the InChIKey of 8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol?
The InChIKey is XRABKGVOXQIZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38O9/c1-52-25-15-23-5-4-22-16-34(48)32(18-31(22)40(23)35(49)17-25)43-29-11-10-28-27(42(29)37(51)19-38(43)53-2)12-13-33(47)44(28)45-30-8-6-21-14-24(46)7-9-26(21)41(30)36(50)20-39(45)54-3/h7,9,12-20,46-51H,4-6,8,10-11H2,1-3H3.
What are the key properties of 8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol?
8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol has a molecular weight of 722.79 g/mol, XLogP of 8.58, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dihydroxy-7-methoxy-9,10-dihydrophenanthren-3-yl)-1-(4,7-dihydroxy-2-methoxy-9,10-dihydrophenanthren-1-yl)-7-methoxy-9,10-dihydrophenanthrene-2,5-diol is sourced from PubChem (CID 171350630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).