-
(1S,2S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-pentan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane
-
ChemBase ID:
126551
-
Molecular Formular:
C24H42
-
Molecular Mass:
330.59028
-
Monoisotopic Mass:
330.32865134
-
SMILES and InChIs
SMILES:
C12CCCC[C@@]1([C@@H]1[C@H]([C@@H]3CC[C@@H]([C@@]3(C)CC1)[C@H](C)CCC)CC2)C
Canonical SMILES:
CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C
InChI:
InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1
InChIKey:
QSHQKIURKJITMZ-BRPMRXRMSA-N
-
Cite this record
CBID:126551 http://www.chembase.cn/molecule-126551.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1S,2S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-pentan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane
|
|
|
IUPAC Traditional name
|
|
Synonyms
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
CHEBI ID
|
|
Chemspider ID
|
|
Wikipedia Title
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
|
0
|
H Donor
|
0
|
LogD (pH = 5.5)
|
7.7290306
|
LogD (pH = 7.4)
|
7.7290306
|
Log P
|
7.7290306
|
Molar Refractivity
|
104.3464 cm3
|
Polarizability
|
42.097454 Å3
|
Polar Surface Area
|
0.0 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
false
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent