(1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol

C39H36O8 — CID 163186798

IUPAC(1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
SMILESCC(C)=CCc1c(O)ccc([C@@]23Oc4cc(O)ccc4[C@@H]4CC(C)=C[C@@H](c5c(O)cc(/C=C/c6ccc(O)cc6O)cc5O2)[C@H]43)c1O
InChIInChI=1S/C39H36O8/c1-20(2)4-10-27-31(42)13-12-30(38(27)45)39-37-28(26-11-9-25(41)19-34(26)46-39)14-21(3)15-29(37)36-33(44)16-22(17-35(36)47-39)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,28-29,37,40-45H,10,14H2,1-3H3/b6-5+/t28-,29-,37-,39+/m0/s1
InChIKeyLNWIREADZWQAFH-RTNZXRMLSA-N
MW632.71 g/mol
LogP8.07
Rot. Bonds5

About (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol

(1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol (PubChem CID 163186798) has the molecular formula C39H36O8 and a molecular weight of 632.71 g/mol. Its IUPAC name is (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol.

Molecular Properties

Compound Name(1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
PubChem CID163186798
Molecular FormulaC39H36O8
Molecular Weight632.71 g/mol
Exact Mass632.24
IUPAC Name(1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
SMILESCC(C)=CCc1c(O)ccc([C@@]23Oc4cc(O)ccc4[C@@H]4CC(C)=C[C@@H](c5c(O)cc(/C=C/c6ccc(O)cc6O)cc5O2)[C@H]43)c1O
InChIInChI=1S/C39H36O8/c1-20(2)4-10-27-31(42)13-12-30(38(27)45)39-37-28(26-11-9-25(41)19-34(26)46-39)14-21(3)15-29(37)36-33(44)16-22(17-35(36)47-39)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,28-29,37,40-45H,10,14H2,1-3H3/b6-5+/t28-,29-,37-,39+/m0/s1
InChIKeyLNWIREADZWQAFH-RTNZXRMLSA-N
XLogP8.07
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 58.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol with MolForge

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Related Compounds

4-[(E)-2-[(1S,9R,13R,21R)-1-(2,4-dihydroxyphenyl)-17-hydroxy-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,10,14(19),15,17-heptaen-5-yl]ethenyl]benzene-1,3-diol
CID 162852382
(1S,9S,13R,21R)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
CID 154496129
(1S,9S,13S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
CID 175776575
5-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 5281724
7,13-bis(2,4-dihydroxyphenyl)-3,17-dihydroxy-23-methyl-8,12,14-trioxahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-2(11),3,6,9,15(20),16,18,23-octaen-5-one
CID 76514548
(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 118886995
(1S,9R,13S,21R)-17-[(2R)-6-hydroxy-2,3-dihydro-1-benzofuran-2-yl]-1-[(5-hydroxy-2,2-dimethylchromen-8-yl)methyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
CID 163069262
2-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8-trihydroxy-4,5a-bis(3-methylbut-2-enyl)-10aH-[1]benzofuro[3,2-b]chromen-11-one
CID 154972574
[(1S,2S,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
CID 162915380
4-[(3R)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
CID 162915335
(2S)-8-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 162891042
8-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 166583949

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol?
The IUPAC name of (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol (CID 163186798) is (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol.
What is the SMILES notation for (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol?
The canonical SMILES for (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol is CC(C)=CCc1c(O)ccc([C@@]23Oc4cc(O)ccc4[C@@H]4CC(C)=C[C@@H](c5c(O)cc(/C=C/c6ccc(O)cc6O)cc5O2)[C@H]43)c1O.
What is the InChIKey of (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol?
The InChIKey is LNWIREADZWQAFH-RTNZXRMLSA-N. The full InChI is InChI=1S/C39H36O8/c1-20(2)4-10-27-31(42)13-12-30(38(27)45)39-37-28(26-11-9-25(41)19-34(26)46-39)14-21(3)15-29(37)36-33(44)16-22(17-35(36)47-39)5-6-23-7-8-24(40)18-32(23)43/h4-9,11-13,15-19,28-29,37,40-45H,10,14H2,1-3H3/b6-5+/t28-,29-,37-,39+/m0/s1.
What are the key properties of (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol?
(1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol has a molecular weight of 632.71 g/mol, XLogP of 8.07, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R,21S)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol is sourced from PubChem (CID 163186798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).