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Substance Name: Calcium abietate
RN: 13463-98-4
InChIKey: DWPDSISGRAWLLV-JHZYRPMRSA-L

Molecular Formula

  • C20-H30-O2.1/2Ca

Molecular Weight

  • 642.972
 
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Names and Synonyms

Results Name

  • Calcium abietate

Synonyms

  • Calcium abietate
  • EINECS 236-677-6

Systematic Names

  • 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, calcium salt (2:1), (1R,4aR,4bR,10aR)-
  • 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, calcium salt, (1R,4aR,4bR,10aR)-
  • Calcium abietate, technical

Superlist Name

  • Calcium abietate

Registry Numbers

CAS Registry Number

  • 13463-98-4

Related Registry Number

  • 514-10-3 (Parent)

System Generated Number

  • 0013463984

Molecular Formulas

Molecular Formula

  • C20-H30-O2.1/2Ca

Molecular Formula Fragments

  • C20-H30-O2
  • Ca
  • COMPONENT

Structure Descriptors

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

Smiles

C1[C@@H]2[C@@]([C@@H]3C(=C1)C=C(C(C)C)CC3)(CCC[C@]2(C(=O)[O-])C)C.C1[C@@H]2[C@@]([C@@H]3C(C=C(C(C)C)CC3)=C1)(CCC[C@]2(C(=O)[O-])C)C.[Ca+2]