Basic information
- CAS
350818-73-4- Standard SMILES
C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12.C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O- InChIKey
QJUXBIVLOGRZSQ-OQMMLGNJSA-N- Molecular formula
- C42H54O5
- Average molar mass
- 638.9 g/mol
- Monoisotopic mass
- 638.39712482
Names & identifiers
- Preferred name
- Angeliq
- IUPAC
- (1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Names & synonyms
ANGELIQDrospirenone and estradiolDrospirenone; estradiolRefChem:55079EliqDrospirenone / estradiolEstradiol / drospirenone350818-73-4estradiol-drospirenone combinationBay 86-4891SCHEMBL8459807SCHEMBL29825957
Show more names
DTXSID30188582(1R,2R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol(1aR,2'S,5aR,5bS,7aS,8aS,9aS,9bS,9cR,9dR)-5a,7a-Dimethyl-1,1a,5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-tetradecahydrospiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'-oxolane]-3,5'(4H)-dione--estra-1,3,5(10)-triene-3,17beta-diol (1/1)
Database identifiers
- CAS
350818-73-4- PubChem CID
- 9874151
- DTXSID
DTXSID30188582
Properties
Computed structural properties
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,210
Experimental & physicochemical properties
Human DrugsFDA approved drugs -> Active ingredient
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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