1-(2,4-dihydroxyphenyl)-17-[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

C34H28O8 — CID 123421787

IUPAC1-(2,4-dihydroxyphenyl)-17-[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
SMILESCC1=CC2c3c(O)cc(C=Cc4ccc(O)cc4O)cc3OC3(c4ccc(O)cc4O)Oc4cc(O)ccc4C(C1)C23
InChIInChI=1S/C34H28O8/c1-17-10-24-23-8-6-22(37)16-30(23)41-34(26-9-7-21(36)15-28(26)39)33(24)25(11-17)32-29(40)12-18(13-31(32)42-34)2-3-19-4-5-20(35)14-27(19)38/h2-9,11-16,24-25,33,35-40H,10H2,1H3
InChIKeyNDPFVAZTXGLXHQ-UHFFFAOYSA-N
MW564.59 g/mol
LogP6.56
Rot. Bonds3

About 1-(2,4-dihydroxyphenyl)-17-[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

1-(2,4-dihydroxyphenyl)-17-[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 123421787) has the molecular formula C34H28O8 and a molecular weight of 564.59 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-17-[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 Name1-(2,4-dihydroxyphenyl)-17-[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 CID123421787
Molecular FormulaC34H28O8
Molecular Weight564.59 g/mol
Exact Mass564.18
IUPAC Name1-(2,4-dihydroxyphenyl)-17-[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
SMILESCC1=CC2c3c(O)cc(C=Cc4ccc(O)cc4O)cc3OC3(c4ccc(O)cc4O)Oc4cc(O)ccc4C(C1)C23
InChIInChI=1S/C34H28O8/c1-17-10-24-23-8-6-22(37)16-30(23)41-34(26-9-7-21(36)15-28(26)39)33(24)25(11-17)32-29(40)12-18(13-31(32)42-34)2-3-19-4-5-20(35)14-27(19)38/h2-9,11-16,24-25,33,35-40H,10H2,1H3
InChIKeyNDPFVAZTXGLXHQ-UHFFFAOYSA-N
XLogP6.56
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 56.56
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 1-(2,4-dihydroxyphenyl)-17-[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

Tetrahydrocannabinol
CID 16078
Delta-8-Tetrahydrocannabinol
CID 638026
Tetrahydrocannabivarin
CID 93147
Procyanidin B1
CID 11250133
Procyanidin B2
CID 122738
Vestitol, (-)-
CID 182259
Procyanidin B3
CID 146798
Procyanidin
CID 107876
Proanthocyanidin A1
CID 9872976
Procyanidin B
CID 130556
Delta(9-11)-Tetrahydrocannabinol
CID 167577
(+)-Vestitol
CID 177149

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-17-[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 1-(2,4-dihydroxyphenyl)-17-[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 123421787) is 1-(2,4-dihydroxyphenyl)-17-[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 1-(2,4-dihydroxyphenyl)-17-[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 1-(2,4-dihydroxyphenyl)-17-[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 CC1=CC2c3c(O)cc(C=Cc4ccc(O)cc4O)cc3OC3(c4ccc(O)cc4O)Oc4cc(O)ccc4C(C1)C23.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-17-[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 NDPFVAZTXGLXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28O8/c1-17-10-24-23-8-6-22(37)16-30(23)41-34(26-9-7-21(36)15-28(26)39)33(24)25(11-17)32-29(40)12-18(13-31(32)42-34)2-3-19-4-5-20(35)14-27(19)38/h2-9,11-16,24-25,33,35-40H,10H2,1H3.
What are the key properties of 1-(2,4-dihydroxyphenyl)-17-[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?
1-(2,4-dihydroxyphenyl)-17-[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 564.59 g/mol, XLogP of 6.56, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-17-[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 123421787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).