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1411629-26-9 molecular structure
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(1R,4E,8E,11S,19R)-15,17-dihydroxy-4,7,7,11-tetramethyl-19-phenyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-14,16-dicarbaldehyde

ChemBase ID: 306206
Molecular Formular: C30H34O5
Molecular Mass: 474.58796
Monoisotopic Mass: 474.24062419
SMILES and InChIs

SMILES:
[C@@H]1(c2ccccc2)c2c(O[C@@]3([C@@H]1CCC(=CCC(C=CC3)(C)C)C)C)c(c(c(c2O)C=O)O)C=O
Canonical SMILES:
O=Cc1c2O[C@@]3(C)CC=CC(C)(C)CC=C(CC[C@@H]3[C@@H](c2c(c(c1O)C=O)O)c1ccccc1)C
InChI:
InChI=1S/C30H34O5/c1-19-11-12-23-24(20-9-6-5-7-10-20)25-27(34)21(17-31)26(33)22(18-32)28(25)35-30(23,4)15-8-14-29(2,3)16-13-19/h5-10,13-14,17-18,23-24,33-34H,11-12,15-16H2,1-4H3/b14-8+,19-13+/t23-,24+,30+/m1/s1
InChIKey:
SCJBVAONMYLOHE-WWPAVAPFSA-N

Cite this record

CBID:306206 http://www.chembase.cn/molecule-306206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4E,8E,11S,19R)-15,17-dihydroxy-4,7,7,11-tetramethyl-19-phenyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-14,16-dicarbaldehyde
IUPAC Traditional name
(1R,4E,8E,11S,19R)-15,17-dihydroxy-4,7,7,11-tetramethyl-19-phenyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),14,16-pentaene-14,16-dicarbaldehyde
Synonyms
Epiguajadial B
CAS Number
1411629-26-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02982
Data Source Data ID Price
BioBioPha
BBP02982 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.722895  H Acceptors
H Donor LogD (pH = 5.5) 8.35858 
LogD (pH = 7.4) 7.5928235  Log P 8.383646 
Molar Refractivity 141.6005 cm3 Polarizability 53.04769 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Powder expand Show data source

DETAILS

DETAILS

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PATENTS

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