Basic information
- CAS
439-64-5- Standard SMILES
O=S1OCC2C(CCC3CN4CCc5c([nH]c6ccccc56)C4CC32)O1- InChIKey
LQYRZOSVKDSOFB-UHFFFAOYSA-N- Molecular formula
- C20H24N2O3S
- Average molar mass
- 372.5 g/mol
- Monoisotopic mass
- 372.15076381
Names & identifiers
- Preferred name
- Yohimbyl alcohol cyclic sulfite ester
- IUPAC
- 6,8-dioxa-7λ4-thia-14,24-diazahexacyclo[12.11.0.03,12.04,9.017,25.018,23]pentacosa-17(25),18,20,22-tetraene 7-oxide
- English name
- 17α-Hydroxyyohimban-16α-methanol 16,17-sulfurous acid
- Molecular formula
- C20H24N2O3S
- Molecular weight
- 372.48
Names & synonyms
Yohimbyl alcohol cyclic sulfite esterBRN 0901334439-64-5Yohimban-16-alpha-methanol, 17-alpha-hydroxy-, cyclic sulfite esterRefChem:388480DTXSID709631384a,5,6,6a,7,9,10,15,15b,16,16a,16b-Dodecahydro-1H,3H-3lambda~4~-[1,3,2]dioxathiino[5,4-f]indolo[2',3':3,4]pyrido[1,2-b]isoquinolin-3-one17α-Hydroxyyohimban-16α-methanol 16,17-sulfurous acidYohimban-16-methanol, 17-hydroxy-, cyclic sulfite, (16α,17α)- (9CI)
Database identifiers
- CAS
439-64-5- PubChem CID
- 120668
- DTXSID
DTXSID70963138
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 73.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 0
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 589
Physicochemical properties
- Boiling point
- 570.3 · 570.3±50.0 °C(Predicted)
- Density
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- pka
- 18.23 · 18.23±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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