(12S,16R)-15-[(1S)-1-aminoethyl]-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-en-6-amine
PubChem CID: 5315580
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| Topological Polar Surface Area | 29.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (12S,16R)-15-[(1S)-1-aminoethyl]-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-en-6-amine |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C26H44N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNMRNMYCNDTDGB-DZZOSSNOSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -5.441 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.947 |
| Compound Name | (12S,16R)-15-[(1S)-1-aminoethyl]-N,N,7,7,12,16-hexamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-en-6-amine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 384.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.797242400000002 |
| Inchi | InChI=1S/C26H44N2/c1-17(27)18-10-12-24(5)20-9-8-19-22(2,3)21(28(6)7)11-13-25(19)16-26(20,25)15-14-23(18,24)4/h8-9,17-21H,10-16,27H2,1-7H3/t17-,18?,19?,20?,21?,23+,24-,25?,26?/m0/s1 |
| Smiles | C[C@@H](C1CC[C@@]2([C@@]1(CCC34C2C=CC5C3(C4)CCC(C5(C)C)N(C)C)C)C)N |
| 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