-
(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
-
ChemBase ID:
127766
-
Molecular Formular:
C35H52O4
-
Molecular Mass:
536.78498
-
Monoisotopic Mass:
536.38656014
-
SMILES and InChIs
SMILES:
CC(C)C(=O)[C@]12C(=O)[C@@](C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)(CC=C(C)C)C(=O)C(=C2O)CC=C(C)C
Canonical SMILES:
CC(=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(C(=O)[C@]1(C(=O)C(C)C)C(=C(C2=O)CC=C(C)C)O)CC=C(C)C)C
InChI:
InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1
InChIKey:
IWBJJCOKGLUQIZ-HQKKAZOISA-N
-
Cite this record
CBID:127766 http://www.chembase.cn/molecule-127766.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
|
|
|
IUPAC Traditional name
|
|
Synonyms
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
CHEBI ID
|
|
CHEMBL
|
|
Chemspider ID
|
|
DrugBank ID
|
|
KEGG ID
|
|
Unique Ingredient Identifier
|
|
Wikipedia Title
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
6.315648
|
H Acceptors
|
4
|
H Donor
|
1
|
LogD (pH = 5.5)
|
9.604594
|
LogD (pH = 7.4)
|
8.549195
|
Log P
|
9.666359
|
Molar Refractivity
|
166.6825 cm3
|
Polarizability
|
63.38986 Å3
|
Polar Surface Area
|
71.44 Å2
|
Rotatable Bonds
|
11
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent