Terminamine B
PubChem CID: 70686928
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| Compound Synonyms | Terminamine B, ((1R,3S,4R,5R,8S,9S,10S,11R,13S,14S,16S,17S)-11-acetyloxy-17-((1S)-1-(dimethylamino)ethyl)-4,16-dihydroxy-10,13-dimethyl-3-((3S)-2-oxo-3-propan-2-ylazetidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-1-yl) acetate, [(1R,3S,4R,5R,8S,9S,10S,11R,13S,14S,16S,17S)-11-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-4,16-dihydroxy-10,13-dimethyl-3-[(3S)-2-oxo-3-propan-2-ylazetidin-1-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate, CHEMBL2087200, 1389397-31-2 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,3S,4R,5R,8S,9S,10S,11R,13S,14S,16S,17S)-11-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-4,16-dihydroxy-10,13-dimethyl-3-[(3S)-2-oxo-3-propan-2-ylazetidin-1-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C33H54N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGQIWOYWPIXNAR-PCXVBIKUSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.885 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.55 |
| Compound Name | Terminamine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.393 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.393 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 590.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.287072400000003 |
| Inchi | InChI=1S/C33H54N2O7/c1-16(2)21-15-35(31(21)40)24-13-27(42-19(5)37)33(7)22(30(24)39)11-10-20-23-12-25(38)28(17(3)34(8)9)32(23,6)14-26(29(20)33)41-18(4)36/h16-17,20-30,38-39H,10-15H2,1-9H3/t17-,20-,21+,22-,23-,24-,25-,26+,27+,28-,29+,30+,32-,33+/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@H](C[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC[C@@H]4[C@@]3([C@@H](C[C@@H]([C@@H]4O)N5C[C@@H](C5=O)C(C)C)OC(=O)C)C)OC(=O)C)C)O)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all