-
(6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-2-methylheptanoic acid
-
ChemBase ID:
170337
-
Molecular Formular:
C27H44O3
-
Molecular Mass:
416.63646
-
Monoisotopic Mass:
416.32904527
-
SMILES and InChIs
SMILES:
C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCCC(C)C(=O)O)C)O
Canonical SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C(=O)O)C)C)C)C1)C
InChI:
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey:
WVXOMPRLWLXFAP-AMQKJUDNSA-N
-
Cite this record
CBID:170337 http://www.chembase.cn/molecule-170337.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-2-methylheptanoic acid
|
|
|
IUPAC Traditional name
|
(6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-2-methylheptanoic acid
|
|
|
Synonyms
|
3β-Hydroxycholest-5-en-26-oic Acid
|
Cholesterol-26-carboxylic Acid
|
β-Hydroxycholest-5-en-26-oic Acid
|
3β-Hydroxy-5-cholestenoic Acid
|
|
|
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
|
4.828921
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
5.2941804
|
LogD (pH = 7.4)
|
3.5217154
|
Log P
|
6.0486145
|
Molar Refractivity
|
122.3078 cm3
|
Polarizability
|
48.432766 Å3
|
Polar Surface Area
|
57.53 Å2
|
Rotatable Bonds
|
6
|
Lipinski's Rule of Five
|
false
|
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Prasad, V., et al.: J. Steroid Biochem., 21, 733 (1984)
- • Duane, W., et al.: J. Clin. Invest., 92, 911 (1984)
- • Lehmann, J., et al.: J. Biol. Chem., 272, 3137 (1984)
- • Setchell, K., et al.: J. Clin. Invest., 102, 1690 (1984)
- • Song, C., et al.: Endocrinology,
- Searching...Please wait...
PATENTS
PATENTS
PubChem Patent
Google Patent