Home > Compound List > Compound details
151006-03-0 molecular structure
click picture or here to close

(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

ChemBase ID: 167822
Molecular Formular: C18H28O6
Molecular Mass: 340.41132
Monoisotopic Mass: 340.18858862
SMILES and InChIs

SMILES:
[C@@H]1(C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O)O
Canonical SMILES:
O[C@@H](C[C@H](CC(=O)O)O)CC[C@H]1[C@@H](C)C=CC2=C[C@H](C[C@@H]([C@H]12)O)O
InChI:
InChI=1S/C18H28O6/c1-10-2-3-11-6-13(20)8-16(22)18(11)15(10)5-4-12(19)7-14(21)9-17(23)24/h2-3,6,10,12-16,18-22H,4-5,7-9H2,1H3,(H,23,24)/t10-,12+,13+,14+,15-,16-,18-/m0/s1
InChIKey:
ZDADMCPDUNEBIX-CGDZNSRRSA-N

Cite this record

CBID:167822 http://www.chembase.cn/molecule-167822.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
IUPAC Traditional name
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
Synonyms
[1S-[1α(βS*,δS*),2α,6α,8β,8aα]]- 1,2,6,7,8,8a-Hexahydro-β,δ,6,8-tetrahydroxy-2-methyl-1-naphthaleneheptanoic Acid
Des(2-methylbutyryl) Pravastatin
CAS Number
151006-03-0
PubChem SID
162261955
PubChem CID
22856170

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D452870 external link Add to cart
PubChem 22856170 external link
Data Source Data ID Price
TRC
D452870 external link Add to cart Please log in.
Data Source Data ID
PubChem 22856170 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.212299  H Acceptors
H Donor LogD (pH = 5.5) -1.7891773 
LogD (pH = 7.4) -3.5071752  Log P -0.48212457 
Molar Refractivity 90.644 cm3 Polarizability 34.99162 Å3
Polar Surface Area 118.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D452870 external link
Provastatin (P702000) impurity, a novel HMG-CoA reductase inhibitor.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Everett, D. W., et al.: Drug Metab. Dispos., 19, 740 (1991)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle