Semperviraminol
PubChem CID: 10840694
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| Compound Synonyms | SEMPERVIRAMINOL, ((1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-((1S)-1-(dimethylamino)ethyl)-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo(9.7.0.03,8.012,16)octadec-3-enyl) acetate, [(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate, CHEMBL501137, 231628-55-0 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Is Pains | False |
| Molecular Formula | C35H52N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMWFVSJPHMUFEL-NYTMBKBPSA-N |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Semperviraminol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.393 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 564.393 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 564.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.205820882926831 |
| Inchi | InChI=1S/C35H52N2O4/c1-21(37(7)8)26-15-17-35(6)27-20-29(41-22(2)38)30-25(18-24(27)14-16-34(26,35)5)19-28(39)31(33(30,3)4)36-32(40)23-12-10-9-11-13-23/h9-13,19,21,24,26-31,39H,14-18,20H2,1-8H3,(H,36,40)/t21-,24+,26+,27+,28+,29-,30-,31-,34+,35-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4C(=C[C@H]([C@@H](C4(C)C)NC(=O)C5=CC=CC=C5)O)C3)OC(=O)C)C)C)N(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Papillosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients