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

C34H28O7 — CID 162852382

IUPAC4-[(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
SMILESCC1=C[C@H]2c3ccc(/C=C/c4ccc(O)cc4O)cc3O[C@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@H]23
InChIInChI=1S/C34H28O7/c1-18-12-26-24-9-3-19(2-4-20-5-6-21(35)15-29(20)38)14-31(24)40-34(28-11-8-22(36)16-30(28)39)33(26)27(13-18)25-10-7-23(37)17-32(25)41-34/h2-12,14-17,26-27,33,35-39H,13H2,1H3/b4-2+/t26-,27-,33-,34+/m0/s1
InChIKeyLTSRSDARASWSQF-STFKTIASSA-N
MW548.59 g/mol
LogP6.86
Rot. Bonds3

About 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

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 (PubChem CID 162852382) has the molecular formula C34H28O7 and a molecular weight of 548.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID162852382
Molecular FormulaC34H28O7
Molecular Weight548.59 g/mol
Exact Mass548.18
IUPAC Name4-[(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
SMILESCC1=C[C@H]2c3ccc(/C=C/c4ccc(O)cc4O)cc3O[C@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@H]23
InChIInChI=1S/C34H28O7/c1-18-12-26-24-9-3-19(2-4-20-5-6-21(35)15-29(20)38)14-31(24)40-34(28-11-8-22(36)16-30(28)39)33(26)27(13-18)25-10-7-23(37)17-32(25)41-34/h2-12,14-17,26-27,33,35-39H,13H2,1H3/b4-2+/t26-,27-,33-,34+/m0/s1
InChIKeyLTSRSDARASWSQF-STFKTIASSA-N
XLogP6.86
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 56.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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
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
(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
4-[2-(3-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 54100227
(6aR,10aR)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-3-ol
CID 11218778
8-[3-(4,7-dihydroxy-3-oxo-4H-chromen-2-yl)-2,6-dihydroxyphenyl]-6-(2,4-dihydroxyphenyl)-6-ethyl-3-hydroxy-10-methyl-7a,8,11,11a-tetrahydrobenzo[d][1]benzoxepin-7-one
CID 123267064
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
2-[(1S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 23641096
(5aR,10aS)-2-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 15479639
2-[(6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,5a,8-tetrahydroxy-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 5321099

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=C[C@H]2c3ccc(/C=C/c4ccc(O)cc4O)cc3O[C@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@H]23.
What is the InChIKey of 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?
The InChIKey is LTSRSDARASWSQF-STFKTIASSA-N. The full InChI is InChI=1S/C34H28O7/c1-18-12-26-24-9-3-19(2-4-20-5-6-21(35)15-29(20)38)14-31(24)40-34(28-11-8-22(36)16-30(28)39)33(26)27(13-18)25-10-7-23(37)17-32(25)41-34/h2-12,14-17,26-27,33,35-39H,13H2,1H3/b4-2+/t26-,27-,33-,34+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 548.59 g/mol, XLogP of 6.86, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162852382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).