Basic information
- CAS
28200-94-4- Standard SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC1=CCCCCCC1- InChIKey
DOFNLZKUGHVIMH-MATKXCEJSA-N- Molecular formula
- C33H40O3
- Average molar mass
- 484.7 g/mol
- Monoisotopic mass
- 484.29774513
Names & identifiers
- Preferred name
- 17beta-[(Cyclooct-1-en-1-yl)oxy]estra-1(10),2,4-trien-3-yl benzoate
- IUPAC
- [(8R,9S,13S,14S,17S)-17-(cycloocten-1-yloxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
Names & synonyms
DTXSID10114927417-(1-Cycloocten-1-yloxy)-(17beta)-estra-1,3,5(10)-trien-3-ol benzoate17beta-[(Cyclooct-1-en-1-yl)oxy]estra-1(10),2,4-trien-3-yl benzoate
Database identifiers
- CAS
28200-94-4- PubChem CID
- 68580
- DTXSID
DTXSID101149274
Properties
Computed structural properties
- XLogP
- 8
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 797
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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