-
(2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]-2-hydroxyethyl acetate
-
ChemBase ID:
304387
-
Molecular Formular:
C22H36O4
-
Molecular Mass:
364.51884
-
Monoisotopic Mass:
364.26135963
-
SMILES and InChIs
SMILES:
C1[C@H](C([C@@H]2[C@@](C1)([C@H]1C(=C[C@](CC1)([C@H](COC(=O)C)O)C)CC2)C)(C)C)O
Canonical SMILES:
CC(=O)OC[C@@H]([C@@]1(C)CC[C@@H]2C(=C1)CC[C@H]1[C@@]2(C)CC[C@H](C1(C)C)O)O
InChI:
InChI=1S/C22H36O4/c1-14(23)26-13-19(25)21(4)10-8-16-15(12-21)6-7-17-20(2,3)18(24)9-11-22(16,17)5/h12,16-19,24-25H,6-11,13H2,1-5H3/t16-,17-,18-,19+,21+,22+/m1/s1
InChIKey:
INQYJHPSJRFCLW-MGNVCTHBSA-N
-
Cite this record
CBID:304387 http://www.chembase.cn/molecule-304387.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl]-2-hydroxyethyl acetate
|
|
|
IUPAC Traditional name
|
(2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethyl acetate
|
|
|
Synonyms
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
13.862493
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
3.0341194
|
LogD (pH = 7.4)
|
3.0341194
|
Log P
|
3.0341196
|
Molar Refractivity
|
102.3767 cm3
|
Polarizability
|
40.82465 Å3
|
Polar Surface Area
|
66.76 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
|
Powder
|
Show
data source
|
|
PATENTS
PATENTS
PubChem Patent
Google Patent