Registration Dossier
Registration Dossier
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EC number: 232-694-8 | CAS number: 9007-13-0
Reference substances
- IUPAC name:
- calcium diabieta-7,13-dien-18-oate
Inventory
- EC number:
- 236-677-6
- EC name:
- Calcium abietate
- CAS number:
- 13463-98-4
- CAS number:
- 13463-98-4
Synonyms
- Names:
- 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)-
- Abietic acid calcium salt; Calcium abietate
- calcium diabieta-7,13-dien-18-oate
- Identifier:
- IUPAC name
- calcium (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
- Identifier:
- IUPAC name
- calcium 7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
- Identifier:
- other: Molecular formula
- 2C20H29O2.Ca
- Identifier:
- other: Molecular formula
- C20 H29 O2 Ca0.5
- Identifier:
- other: Molecular formula
- C20H30O2.1/2Ca
- Identifier:
- other: Molecular formula
- C40H58O4Ca
- Identifier:
- other: SMILES notation
- CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)[O-])C.CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)[O-])C.[Ca+2]
- Identifier:
- other: InChl
- 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
Molecular and structural information
- Molecular formula:
- C20H29O2.1/2Ca
- Molecular weight:
- 642.964
- SMILES notation:
- [Ca+2].CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1.CC(C)C4=CC5=CC[C@@H]6[C@](C)(CCC[C@@]6(C)C(=O)[O-])[C@H]5CC4
- InChl:
- InChI=1/2C20H30O2.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
- Structural formula:
Related substances
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