-
(1S,2R,4R,10R,11S,14R,15S)-14-acetyl-2,4,8,15-tetramethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl acetate
-
ChemBase ID:
173891
-
Molecular Formular:
C25H34O4
-
Molecular Mass:
398.53506
-
Monoisotopic Mass:
398.24570957
-
SMILES and InChIs
SMILES:
[C@@]12(C(=CC(=O)[C@@H](C2)C)C(=C[C@@H]2[C@@H]1CC[C@]1([C@H]2CC[C@]1(OC(=O)C)C(=O)C)C)C)C
Canonical SMILES:
CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)[C@@H](C[C@]12C)C)C)C(=O)C
InChI:
InChI=1S/C25H34O4/c1-14-11-18-19(23(5)13-15(2)22(28)12-21(14)23)7-9-24(6)20(18)8-10-25(24,16(3)26)29-17(4)27/h11-12,15,18-20H,7-10,13H2,1-6H3/t15-,18-,19+,20+,23-,24+,25+/m1/s1
InChIKey:
AQMUMBCTNJGBGC-YXWFNBJOSA-N
-
Cite this record
CBID:173891 http://www.chembase.cn/molecule-173891.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1S,2R,4R,10R,11S,14R,15S)-14-acetyl-2,4,8,15-tetramethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl acetate
|
|
|
IUPAC Traditional name
|
(1S,2R,4R,10R,11S,14R,15S)-14-acetyl-2,4,8,15-tetramethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-14-yl acetate
|
|
|
Synonyms
|
(2α)-17-(Acetyloxy)-2,6-dimethylpregna-4,6-diene-3,20-dione
|
(2α)-Methyl Megestrol Acetate
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
TRC
|
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
17.829681
|
H Acceptors
|
3
|
H Donor
|
0
|
LogD (pH = 5.5)
|
4.266731
|
LogD (pH = 7.4)
|
4.266731
|
Log P
|
4.266731
|
Molar Refractivity
|
113.2299 cm3
|
Polarizability
|
44.28529 Å3
|
Polar Surface Area
|
60.44 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
Storage Condition
|
-20°C Freezer
|
Show
data source
|
|
MSDS Link
|
|
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Schneider, F., et al.: Helv. Chim. Acta, 56, 2396 (1973)
- • Aisner, J., et al.: Semin. Oncol., 15, 68 (1973)
- • Krischenowski, D., et al.: Steroids, 58, 278 (1973)
- • Bratoeff, E., et al.: Chem. Pharm. Bull., 51, 1132 (1973)
- Searching...Please wait...
PATENTS
PATENTS
PubChem Patent
Google Patent