Basic information
- CAS
14155-76-1- Standard SMILES
C[C@H](N)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](N(C)C)C4(C)C- InChIKey
AJPLABZESIJHMG-OTKPAKDNSA-N- Molecular formula
- C26H44N2O
- Average molar mass
- 400.6 g/mol
- Monoisotopic mass
- 400.34536403
Overview
Buxaminol E has been reported in Buxus sempervirens with data available.
Names & identifiers
- Preferred name
- Buxaminol E
- IUPAC
- (6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-aminoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol
- English name
- buxaminol E
- Molecular formula
- C26H44N2O
- Molecular weight
- 400.64
Names & synonyms
Buxaminol E14155-76-1(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-aminoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-olB(9a)-Homo-19-norpregna-9(11),9a-dien-16-ol, 20-amino-3-(dimethylamino)-4,4,14-trimethyl-, (3beta,5alpha,16alpha,20S)-(6S,8R,11R,12S,14R,15S,16R)-15-((1S)-1-aminoethyl)-6-(dimethylamino)-7,7,12,16-tetramethyltetracyclo(9.7.0.03,8.012,16)octadeca-1(18),2-dien-14-olRefChem:122388DTXSID20931120NS00094269(3S,5R,20S)-20-Amino-3-(dimethylamino)-4,4,14-trimethyl-8beta-9,19-cyclo-9,10-secopregna-9(11),10-dien-16alpha-ol20-Amino-3-(dimethylamino)-4,4,14-trimethyl-9,19-cyclo-9,10-secopregna-9(11),10-dien-16-ol(20S)-20-Amino-3β-(dimethylamino)-4,4,14-trimethyl-B(9a)-homo-19-nor-5α-pregna-9(11),9a-dien-16α-ol
Database identifiers
- CAS
14155-76-1- PubChem CID
- 167012
- DTXSID
DTXSID20931120- Nikkaji
- J419.464K
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 49.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 722
Physicochemical properties
- Boiling point
- 521.715 · 521.715±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.06 · 1.060±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.993 · 14.993±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…