1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, 1,1'-(oxydi-2,1-ethanediyl) ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-
Basic information
- CAS
116-22-3- Standard SMILES
CC(C)C1C=C2CCC3C(C)(C(=O)OCCOCCOC(=O)C4(C)CCCC5(C)C6CCC(C(C)C)C=C6CCC45)CCCC3(C)C2CC1- InChIKey
QSWONYVPBOBZDL-UHFFFAOYSA-N- Molecular formula
- C44H70O5
- Average molar mass
- 679 g/mol
- Monoisotopic mass
- 678.52232533
Names & identifiers
- Preferred name
- 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, 1,1'-(oxydi-2,1-ethanediyl) ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-
- IUPAC
- 2-[2-(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carbonyl)oxyethoxy]ethyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-1-carboxylate
Names & synonyms
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, 1,1'-(oxydi-2,1-ethanediyl) ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-RefChem:435441116-22-31-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, oxydi-2,1-ethanediyl ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-EINECS 204-131-6DTXSID10921893QSWONYVPBOBZDL-UHFFFAOYSA-NNS00041273Oxydi(ethane-2,1-diyl) diabiet-8(14)-en-18-oate
Database identifiers
- CAS
116-22-3- PubChem CID
- 101588
- DTXSID
DTXSID10921893- EC Number
- 204-131-6
Properties
Computed structural properties
- XLogP
- 11.3
- Topological polar surface area
- 61.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 12
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,180
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, 1,1'-(oxydi-2,1-ethanediyl) ester, (1R,1'R,4aS,4'aS,4bS,4'bS,7S,7'S,10aR,10'aR)-: INACTIVE
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Compound notes
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