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

C35H26O10 — CID 76514548

IUPAC7,13-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
SMILESCC1=CC2c3c(cc4oc(-c5ccc(O)cc5O)cc(=O)c4c3O)OC3(c4ccc(O)cc4O)Oc4cc(O)ccc4C(C1)C23
InChIInChI=1S/C35H26O10/c1-15-8-21-19-5-2-18(38)12-28(19)44-35(23-7-4-17(37)11-25(23)40)33(21)22(9-15)31-30(45-35)14-29-32(34(31)42)26(41)13-27(43-29)20-6-3-16(36)10-24(20)39/h2-7,9-14,21-22,33,36-40,42H,8H2,1H3
InChIKeyGSUHFFCDHMQSLR-UHFFFAOYSA-N
MW606.58 g/mol
LogP6.16
Rot. Bonds2

About 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

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 (PubChem CID 76514548) has the molecular formula C35H26O10 and a molecular weight of 606.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,13-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
PubChem CID76514548
Molecular FormulaC35H26O10
Molecular Weight606.58 g/mol
Exact Mass606.15
IUPAC Name7,13-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
SMILESCC1=CC2c3c(cc4oc(-c5ccc(O)cc5O)cc(=O)c4c3O)OC3(c4ccc(O)cc4O)Oc4cc(O)ccc4C(C1)C23
InChIInChI=1S/C35H26O10/c1-15-8-21-19-5-2-18(38)12-28(19)44-35(23-7-4-17(37)11-25(23)40)33(21)22(9-15)31-30(45-35)14-29-32(34(31)42)26(41)13-27(43-29)20-6-3-16(36)10-24(20)39/h2-7,9-14,21-22,33,36-40,42H,8H2,1H3
InChIKeyGSUHFFCDHMQSLR-UHFFFAOYSA-N
XLogP6.16
TPSA170.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.58
LogP ≤ 56.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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,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
(1R,9S,13S,21R)-4-bromo-1-(2,4-dimethoxyphenyl)-7,17-dimethoxy-5-(6-methoxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,10,14(19),15,17-heptaene
CID 14334325
(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
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-[(2S,2aS,8bS)-6-hydroxy-1,1,2,3,3-pentamethyl-2a,8b-dihydro-2H-cyclobuta[c]chromen-7-yl]-5,7-dihydroxychromen-4-one
CID 162909791
(2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione
CID 162973023
6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 14558130
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CC2c3c(cc4oc(-c5ccc(O)cc5O)cc(=O)c4c3O)OC3(c4ccc(O)cc4O)Oc4cc(O)ccc4C(C1)C23.
What is the InChIKey of 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?
The InChIKey is GSUHFFCDHMQSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26O10/c1-15-8-21-19-5-2-18(38)12-28(19)44-35(23-7-4-17(37)11-25(23)40)33(21)22(9-15)31-30(45-35)14-29-32(34(31)42)26(41)13-27(43-29)20-6-3-16(36)10-24(20)39/h2-7,9-14,21-22,33,36-40,42H,8H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 606.58 g/mol, XLogP of 6.16, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76514548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).