Home > Compound List > Compound details
9007-13-0 molecular structure
click picture or here to close

calcium bis((1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate)

ChemBase ID: 108766
Molecular Formular: C40H58CaO4
Molecular Mass: 642.96412
Monoisotopic Mass: 642.39610132
SMILES and InChIs

SMILES:
[Ca+2].CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1.CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1
Canonical SMILES:
CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)[O-])C.CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)[O-])C.[Ca+2]
InChI:
InChI=1S/2C20H30O2.Ca/c2*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h2*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;+2/p-2/t2*16-,17+,19+,20+;/m00./s1
InChIKey:
DWPDSISGRAWLLV-JHZYRPMRSA-L

Cite this record

CBID:108766 http://www.chembase.cn/molecule-108766.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
calcium bis((1R,4aR,4bR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate)
IUPAC Traditional name
calcium(2+) diabietate
Synonyms
CALCIUM RESINATE
CAS Number
9007-13-0
EC Number
232-694-8
PubChem SID
162095661
PubChem CID
24765

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05208646 external link Add to cart Please log in.
Data Source Data ID
PubChem 24765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.589813  H Acceptors
H Donor LogD (pH = 5.5) 3.9930508 
LogD (pH = 7.4) 2.2175677  Log P 4.952565 
Molar Refractivity 102.0513 cm3 Polarizability 35.30517 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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

MP Biomedicals MP Biomedicals
MP Biomedicals - 05208646 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle