17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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

C39H34O8 — CID 6443653

IUPAC17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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
SMILESCC1=CC2c3c(O)cc(/C=C/c4ccc(O)cc4O)cc3OC3(c4ccc(O)c5c4OC(C)(C)C=C5)Oc4cc(O)ccc4C(C1)C23
InChIInChI=1S/C39H34O8/c1-20-14-27-25-9-8-24(41)19-33(25)45-39(29-10-11-30(42)26-12-13-38(2,3)47-37(26)29)36(27)28(15-20)35-32(44)16-21(17-34(35)46-39)4-5-22-6-7-23(40)18-31(22)43/h4-13,15-19,27-28,36,40-44H,14H2,1-3H3/b5-4+
InChIKeyYSIMPAVIBIIDOC-SNAWJCMRSA-N
MW630.69 g/mol
LogP8.04
Rot. Bonds3

About 17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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

17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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 (PubChem CID 6443653) has the molecular formula C39H34O8 and a molecular weight of 630.69 g/mol. Its IUPAC name is 17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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.

Molecular Properties

Compound Name17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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
PubChem CID6443653
Molecular FormulaC39H34O8
Molecular Weight630.69 g/mol
Exact Mass630.23
IUPAC Name17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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
SMILESCC1=CC2c3c(O)cc(/C=C/c4ccc(O)cc4O)cc3OC3(c4ccc(O)c5c4OC(C)(C)C=C5)Oc4cc(O)ccc4C(C1)C23
InChIInChI=1S/C39H34O8/c1-20-14-27-25-9-8-24(41)19-33(25)45-39(29-10-11-30(42)26-12-13-38(2,3)47-37(26)29)36(27)28(15-20)35-32(44)16-21(17-34(35)46-39)4-5-22-6-7-23(40)18-31(22)43/h4-13,15-19,27-28,36,40-44H,14H2,1-3H3/b5-4+
InChIKeyYSIMPAVIBIIDOC-SNAWJCMRSA-N
XLogP8.04
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 58.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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 with MolForge

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Related Compounds

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Procyanidin C1
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Procyanidin B3
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(+)-Licoricidin
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Procyanidin B
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Cinnamtannin B1
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Procyanidin A2
CID 124025

Frequently Asked Questions

What is the IUPAC name of 17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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?
The IUPAC name of 17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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 6443653) is 17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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.
What is the SMILES notation for 17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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?
The canonical SMILES for 17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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 is CC1=CC2c3c(O)cc(/C=C/c4ccc(O)cc4O)cc3OC3(c4ccc(O)c5c4OC(C)(C)C=C5)Oc4cc(O)ccc4C(C1)C23.
What is the InChIKey of 17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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?
The InChIKey is YSIMPAVIBIIDOC-SNAWJCMRSA-N. The full InChI is InChI=1S/C39H34O8/c1-20-14-27-25-9-8-24(41)19-33(25)45-39(29-10-11-30(42)26-12-13-38(2,3)47-37(26)29)36(27)28(15-20)35-32(44)16-21(17-34(35)46-39)4-5-22-6-7-23(40)18-31(22)43/h4-13,15-19,27-28,36,40-44H,14H2,1-3H3/b5-4+.
What are the key properties of 17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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?
17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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 has a molecular weight of 630.69 g/mol, XLogP of 8.04, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-1-(5-hydroxy-2,2-dimethylchromen-8-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 is sourced from PubChem (CID 6443653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).