Edifolone Acetate
Basic information
- CAS
90733-42-9- Standard SMILES
CC(=O)O.C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43CCN)OCCO5)[C@@H]1CCC21OCCO1- InChIKey
KLIYNMQKDXUDTI-PBVFMVSVSA-N- Molecular formula
- C26H41NO6
- Average molar mass
- 463.6 g/mol
- Monoisotopic mass
- 463.29338803
Overview
structure given in first source
Names & identifiers
- Preferred name
- Edifolone Acetate
- IUPAC
- Acetic acid--2-[(3'aS,3'bR,9'aS,9'bS,11'aS)-11'a-methyl-2',3',3'a,3'b,4',6',8',9',9'b,10',11',11'a-dodecahydro-9'aH-dispiro[[1,3]dioxolane-2,1'-cyclopenta[a]phenanthrene-7',2''-[1,3]dioxolan]-9'a-yl]ethan-1-amine (1/1)
Names & synonyms
Edifolone acetateEdifolone acetate [USAN]90733-42-9UNII-043L86G83XEdifolone acetate (USAN)10-(2-Aminoethyl)estr-5-ene-3,17-dione, cyclic bis(ethylene acetal), acetateSC 3513510-(2-Aminoethyl)estr-5-ene-3,17-dione, cyclic bis(1,2-ethanediylacetal)RefChem:136293SC-35135043L86G83XEstr-5-ene-3,17-dione, 10-(2-aminoethyl)-, cyclic bis(1,2-ethanediyl acetal), acetate
Show more names
SCHEMBL636752CHEMBL2107689DTXSID50920209D03950Q27247615Acetic acid--2-(13'-methyl-1',2',4',7',8',9',11',12',13',14',15',16'-dodecahydro-10'H-dispiro[1,3-dioxolane-2,17'-cyclopenta[a]phenanthrene-3',2''-[1,3]dioxolan]-10'-yl)ethan-1-amine (1/1)Acetic acid--2-[(3'aS,3'bR,9'aS,9'bS,11'aS)-11'a-methyl-2',3',3'a,3'b,4',6',8',9',9'b,10',11',11'a-dodecahydro-9'aH-dispiro[[1,3]dioxolane-2,1'-cyclopenta[a]phenanthrene-7',2''-[1,3]dioxolan]-9'a-yl]ethan-1-amine (1/1)
Database identifiers
- CAS
90733-42-9- PubChem CID
- 68611
- DTXSID
DTXSID50920209- ChEMBL
Properties
Computed structural properties
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 726
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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