(6S,11R,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
PubChem CID: 5315574
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| Topological Polar Surface Area | 49.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (6S,11R,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 |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C26H44N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | AJPLABZESIJHMG-JNGOYEFZSA-N |
| Fcsp3 | 0.8461538461538461 |
| Logs | -5.409 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.835 |
| Compound Name | (6S,11R,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 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 400.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.203436200000001 |
| Inchi | InChI=1S/C26H44N2O/c1-16(27)23-21(29)15-26(5)20-10-9-19-17(14-18(20)12-13-25(23,26)4)8-11-22(28(6)7)24(19,2)3/h12,14,16,19-23,29H,8-11,13,15,27H2,1-7H3/t16-,19?,20+,21?,22-,23-,25+,26?/m0/s1 |
| Smiles | C[C@@H]([C@H]1C(CC2([C@@]1(CC=C3[C@H]2CCC4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)O)N |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Microphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients