[(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate
PubChem CID: 162845427
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C36H54N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYBKKMOWMQANMV-RBODEHBJSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -4.325 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.157 |
| Compound Name | [(3R,6S,7S,8S,11R,12S,14R,15S,16R)-6-[benzoyl(methyl)amino]-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-14-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.403 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 594.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.19654521395349 |
| Inchi | InChI=1S/C36H54N2O5/c1-23(37(6)7)31-28(43-24(2)40)21-35(5)27-14-15-29-33(3,22-39)30(38(8)32(41)25-12-10-9-11-13-25)17-19-36(29,42)20-26(27)16-18-34(31,35)4/h9-13,16,23,27-31,39,42H,14-15,17-22H2,1-8H3/t23-,27+,28+,29-,30-,31-,33-,34+,35-,36+/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2CC[C@H]4[C@]([C@H](CC[C@]4(C3)O)N(C)C(=O)C5=CC=CC=C5)(C)CO)C)C)OC(=O)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Nagarum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients