4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol

C56H42O11 — CID 162982892

IUPAC4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol
SMILESOc1ccc(C2Oc3cc(O)c4c(c3C2c2cc(O)cc(O)c2)C2C(c3ccccc3)c3c(O)cc5c(c3C2C4c2ccc(O)cc2)C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O5)cc1
InChIInChI=1S/C56H42O11/c57-32-12-6-27(7-13-32)44-48-40(65)25-42-50(46(31-20-37(62)23-38(63)21-31)56(67-42)29-10-16-34(59)17-11-29)54(48)51-43(26-4-2-1-3-5-26)47-39(64)24-41-49(53(47)52(44)51)45(30-18-35(60)22-36(61)19-30)55(66-41)28-8-14-33(58)15-9-28/h1-25,43-46,51-52,55-65H
InChIKeyYYKOAHPNURGNEH-UHFFFAOYSA-N
MW890.94 g/mol
LogP10.73
Rot. Bonds6

About 4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol

4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol (PubChem CID 162982892) has the molecular formula C56H42O11 and a molecular weight of 890.94 g/mol. Its IUPAC name is 4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol.

Molecular Properties

Compound Name4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol
PubChem CID162982892
Molecular FormulaC56H42O11
Molecular Weight890.94 g/mol
Exact Mass890.27
IUPAC Name4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol
SMILESOc1ccc(C2Oc3cc(O)c4c(c3C2c2cc(O)cc(O)c2)C2C(c3ccccc3)c3c(O)cc5c(c3C2C4c2ccc(O)cc2)C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O5)cc1
InChIInChI=1S/C56H42O11/c57-32-12-6-27(7-13-32)44-48-40(65)25-42-50(46(31-20-37(62)23-38(63)21-31)56(67-42)29-10-16-34(59)17-11-29)54(48)51-43(26-4-2-1-3-5-26)47-39(64)24-41-49(53(47)52(44)51)45(30-18-35(60)22-36(61)19-30)55(66-41)28-8-14-33(58)15-9-28/h1-25,43-46,51-52,55-65H
InChIKeyYYKOAHPNURGNEH-UHFFFAOYSA-N
XLogP10.73
TPSA200.53 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500890.94
LogP ≤ 510.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol with MolForge

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Related Compounds

(11R,22R)-4,15-bis(3,5-dihydroxyphenyl)-5,11,16,22-tetrakis(4-hydroxyphenyl)-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol
CID 51136446
(1S,4R,5R,11S,12S,19S)-4-(3,5-dihydroxyphenyl)-5,11,19-tris(4-hydroxyphenyl)-6-oxapentacyclo[10.7.0.02,10.03,7.013,18]nonadeca-2(10),3(7),8,13(18),14,16-hexaene-9,15,17-triol
CID 57384825
(1S,2S,3R,9R,10R,17R)-2-(3,5-dihydroxyphenyl)-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
CID 154496441
(1R,2R,3R,4R,10S,11R)-4-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-3,11-bis(4-hydroxyphenyl)hexacyclo[8.7.6.12,5.012,17.018,23.09,24]tetracosa-5,7,9(24),12(17),13,15,18(23),19,21-nonaene-6,8,14,19,21-pentol
CID 11520820
(1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9R,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
CID 71595613
(1S,8S,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1S,8S,9S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
CID 101094666
(2R,3R,10S,11R,19S)-3,11,19-tris(4-hydroxyphenyl)-20-oxahexacyclo[16.6.1.02,10.04,9.012,17.021,25]pentacosa-1(25),4(9),5,7,12(17),13,15,21,23-nonaene-5,7,13,15,23-pentol
CID 162924102
12-(3,5-dihydroxyphenyl)-2-[[2,6-dihydroxy-4-[5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-3-yl]phenyl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-4,6,14,16-tetrol
CID 163024521
2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-1-[hydroxy-(4-hydroxyphenyl)methyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1H-indene-4,6-diol
CID 162907357
(1R,2S,3S,9R,10R,17R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-4-yl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol
CID 162847509
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
5-[(2R,3R)-4-hydroxy-6-[(2S,3S)-4-hydroxy-6-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
CID 163014306

Frequently Asked Questions

What is the IUPAC name of 4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol?
The IUPAC name of 4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol (CID 162982892) is 4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol.
What is the SMILES notation for 4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol?
The canonical SMILES for 4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol is Oc1ccc(C2Oc3cc(O)c4c(c3C2c2cc(O)cc(O)c2)C2C(c3ccccc3)c3c(O)cc5c(c3C2C4c2ccc(O)cc2)C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O5)cc1.
What is the InChIKey of 4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol?
The InChIKey is YYKOAHPNURGNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42O11/c57-32-12-6-27(7-13-32)44-48-40(65)25-42-50(46(31-20-37(62)23-38(63)21-31)56(67-42)29-10-16-34(59)17-11-29)54(48)51-43(26-4-2-1-3-5-26)47-39(64)24-41-49(53(47)52(44)51)45(30-18-35(60)22-36(61)19-30)55(66-41)28-8-14-33(58)15-9-28/h1-25,43-46,51-52,55-65H.
What are the key properties of 4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol?
4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol has a molecular weight of 890.94 g/mol, XLogP of 10.73, 6 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15-bis(3,5-dihydroxyphenyl)-5,11,16-tris(4-hydroxyphenyl)-22-phenyl-6,17-dioxahexacyclo[10.10.0.02,10.03,7.013,21.014,18]docosa-2(10),3(7),8,13(21),14(18),19-hexaene-9,20-diol is sourced from PubChem (CID 162982892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).