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: [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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 9007-13-0
• EC Number: 232-694-8
• PubChem SID: 162095661
• PubChem CID: 24765

CALCULATED PROPERTIES

• Acid pKa: 4.589813
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9930508
• LogD (pH = 7.4): 2.2175677
• Log P: 4.952565
• Molar Refractivity: 102.0513 cm^3
• Polarizability: 35.30517 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05208646

MP Biomedicals Rare Chemical collection