CID 59611716

C42H32O9 — CID 59611716

IUPAC—
SMILESOc1ccc([CH][CH]c2cc(O)cc3c2[C@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)C(c2ccc(O)cc2)O3)cc1
InChIInChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/t38-,40+,41+,42?/m1/s1
InChIKeyRKFYYCKIHVEWHX-LUBMUGHFSA-N
MW680.71 g/mol
LogP7.96
Rot. Bonds7

About CID 59611716

CID 59611716 (PubChem CID 59611716) has the molecular formula C42H32O9 and a molecular weight of 680.71 g/mol.

Molecular Properties

Compound NameCID 59611716
PubChem CID59611716
Molecular FormulaC42H32O9
Molecular Weight680.71 g/mol
Exact Mass680.20
IUPAC Name—
SMILESOc1ccc([CH][CH]c2cc(O)cc3c2[C@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)C(c2ccc(O)cc2)O3)cc1
InChIInChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/t38-,40+,41+,42?/m1/s1
InChIKeyRKFYYCKIHVEWHX-LUBMUGHFSA-N
XLogP7.96
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.71
LogP ≤ 57.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

5-[(2R,3S)-6-hydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 122373427
5-[4-[(E)-2-[3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 122370780
5-[(2R,3R)-4-[(2R,3R)-5-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 162915636
5-[(2S,3S)-4-[(2S,3R,5S,6S)-5-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 162880730
5-[(2R,3S)-4-hydroxy-6-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 162919301
5-[(2R,3R)-4-[(E)-2-(4-chlorophenyl)ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 162402128
(1S,8S,9R,16S)-9-[5-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6-diol
CID 127042182
4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
CID 6321058
5-[(2R,3R)-6-hydroxy-4-[(3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[2-(4-hydroxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 70821182
5-[(1S,2R,3R,4R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-bis(4-hydroxyphenyl)cyclopentyl]benzene-1,3-diol
CID 163187069
5-[(1R,2R)-7-[(1S,2R)-6-[(Z)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]benzene-1,3-diol
CID 171344894
5-[(2S,3S,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol
CID 101017690

Frequently Asked Questions

What is the IUPAC name of CID 59611716?
The IUPAC name of CID 59611716 (CID 59611716) is not available.
What is the SMILES notation for CID 59611716?
The canonical SMILES for CID 59611716 is Oc1ccc([CH][CH]c2cc(O)cc3c2[C@H](c2cc(O)cc4c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O4)C(c2ccc(O)cc2)O3)cc1.
What is the InChIKey of CID 59611716?
The InChIKey is RKFYYCKIHVEWHX-LUBMUGHFSA-N. The full InChI is InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/t38-,40+,41+,42?/m1/s1.
What are the key properties of CID 59611716?
CID 59611716 has a molecular weight of 680.71 g/mol, XLogP of 7.96, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59611716 is sourced from PubChem (CID 59611716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).