N,N-dimethyl-1-[(12S,16R)-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanamine
PubChem CID: 5315575
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| Topological Polar Surface Area | 3.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | N,N-dimethyl-1-[(12S,16R)-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanamine |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Is Pains | False |
| Molecular Formula | C26H45N |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPQWFHQFYCBUGH-ZGPMDLOISA-N |
| Fcsp3 | 1.0 |
| Logs | -6.31 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.695 |
| Compound Name | N,N-dimethyl-1-[(12S,16R)-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 371.355 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 371.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 371.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.234948600000001 |
| Inchi | InChI=1S/C26H45N/c1-18(27(6)7)19-11-14-24(5)21-10-9-20-22(2,3)12-8-13-25(20)17-26(21,25)16-15-23(19,24)4/h18-21H,8-17H2,1-7H3/t18?,19?,20?,21?,23-,24+,25?,26?/m1/s1 |
| Smiles | CC(C1CC[C@@]2([C@@]1(CCC34C2CCC5C3(C4)CCCC5(C)C)C)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients