-
1-[(1S,2R,5S,10R,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one
-
ChemBase ID:
109223
-
Molecular Formular:
C21H32O3
-
Molecular Mass:
332.47698
-
Monoisotopic Mass:
332.23514488
-
SMILES and InChIs
SMILES:
CC(=O)[C@@]1(O)CCC2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3CC[C@]2(O)C(=O)C)C)C1)C
InChI:
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18?,19-,20-,21-/m0/s1
InChIKey:
JERGUCIJOXJXHF-BZXJGPHVSA-N
-
Cite this record
CBID:109223 http://www.chembase.cn/molecule-109223.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
1-[(1S,2R,5S,10R,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethan-1-one
|
|
|
IUPAC Traditional name
|
|
Synonyms
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
12.699632
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
2.8339334
|
LogD (pH = 7.4)
|
2.8339312
|
Log P
|
2.8339334
|
Molar Refractivity
|
95.1567 cm3
|
Polarizability
|
37.560345 Å3
|
Polar Surface Area
|
57.53 Å2
|
Rotatable Bonds
|
1
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent