-
(1S,3R,4S,7S,8S)-4-hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
-
ChemBase ID:
171304
-
Molecular Formular:
C25H38O6
-
Molecular Mass:
434.56562
-
Monoisotopic Mass:
434.26683894
-
SMILES and InChIs
SMILES:
[C@@H]1(C[C@H]([C@@H](C2=C1[C@H]([C@H](C=C2)C)CC[C@H]1OC(=O)C[C@@H](C1)O)O)C)OC(=O)C(CC)(C)C
Canonical SMILES:
CCC(C(=O)O[C@H]1C[C@@H](C)[C@@H](C2=C1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@@H](C)C=C2)O)(C)C
InChI:
InChI=1S/C25H38O6/c1-6-25(4,5)24(29)31-20-11-15(3)23(28)19-9-7-14(2)18(22(19)20)10-8-17-12-16(26)13-21(27)30-17/h7,9,14-18,20,23,26,28H,6,8,10-13H2,1-5H3/t14-,15+,16+,17+,18-,20-,23-/m0/s1
InChIKey:
PHYROLUQFDDXMM-LDTLXGEBSA-N
-
Cite this record
CBID:171304 http://www.chembase.cn/molecule-171304.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1S,3R,4S,7S,8S)-4-hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
|
|
|
IUPAC Traditional name
|
(1S,3R,4S,7S,8S)-4-hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,7,8-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate
|
|
|
Synonyms
|
2,2-Dimethylbutanoic Acid [1S-[1α,3α,4β,7β,8β(2S*,4S*)]]-1,2,3,4,7,8-Hexahydro-4-hydroxy-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl Ester
|
5'(S)-Hydroxy SimvastatinDISCONTINUED
|
|
|
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
|
14.19993
|
H Acceptors
|
4
|
H Donor
|
2
|
LogD (pH = 5.5)
|
3.33964
|
LogD (pH = 7.4)
|
3.3396397
|
Log P
|
3.33964
|
Molar Refractivity
|
118.7783 cm3
|
Polarizability
|
46.89067 Å3
|
Polar Surface Area
|
93.06 Å2
|
Rotatable Bonds
|
7
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Vyas, K.P., et al.: Drug Metab. Dispos., 18, 203 (1990)
- • Nakamura, T., et al.: Xenobiotica, 21, 277 (1990)
- • Cheng, H., et al.: Drug Metab. Dispos., 22, 139 (1990)
- Searching...Please wait...
PATENTS
PATENTS
PubChem Patent
Google Patent