Basic information
- Standard SMILES
CC[C@H](C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCCCCCCI)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C- InChIKey
ZARIUCATBKUYMB-INRUQQHFSA-N- Molecular formula
- C35H59IO
- Average molar mass
- 622.7 g/mol
- Monoisotopic mass
- 622.36106
Names & identifiers
- Preferred name
- Stigmasta-5,22-dien-3beta-yl 6-iodohexyl ether
- IUPAC
- (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-(6-iodohexoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
Names & synonyms
ZARIUCATBKUYMB-INRUQQHFSA-Nstigmasta-5,22-dien-3beta-yl 6-iodohexyl ether
Database identifiers
- PubChem CID
- 86741360
Properties
Computed structural properties
- XLogP
- 12.2
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 12
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 784
Related reactions
5 records
Compound notes
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