N-[1-[(12S,16R)-6-(dimethylamino)-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]ethyl]acetamide
PubChem CID: 5315579
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| Topological Polar Surface Area | 32.299 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | N-[1-[(12S,16R)-6-(dimethylamino)-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]ethyl]acetamide |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Is Pains | False |
| Molecular Formula | C28H46N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIOKSILAUNMUGQ-HGIJZAPXSA-N |
| Fcsp3 | 0.8928571428571429 |
| Rotatable Bond Count | 3.0 |
| Compound Name | N-[1-[(12S,16R)-6-(dimethylamino)-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]ethyl]acetamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.361 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 426.361 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.357271800000001 |
| Inchi | InChI=1S/C28H46N2O/c1-18(29-19(2)31)20-11-13-26(6)22-10-9-21-24(3,4)23(30(7)8)12-14-27(21)17-28(22,27)16-15-25(20,26)5/h9-10,18,20-23H,11-17H2,1-8H3,(H,29,31)/t18?,20?,21?,22?,23?,25-,26+,27?,28?/m1/s1 |
| Smiles | CC(C1CC[C@@]2([C@@]1(CCC34C2C=CC5C3(C4)CCC(C5(C)C)N(C)C)C)C)NC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients