Terminamine C
PubChem CID: 70697321
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| Compound Synonyms | Terminamine C, ((1R,3S,4R,5R,8S,9S,10S,11R,13S,14S,16S,17S)-1-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-11-yl) 3-methylbutanoate, [(1R,3S,4R,5R,8S,9S,10S,11R,13S,14S,16S,17S)-1-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-11-yl] 3-methylbutanoate, CHEMBL2087201, 1389397-32-3 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| 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)-1-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-11-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C36H60N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUPKERYLYKAVRS-KIYBVETFSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.64 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.33 |
| Compound Name | Terminamine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.44 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 632.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.209774600000001 |
| Inchi | InChI=1S/C36H60N2O7/c1-18(2)13-30(41)45-28-16-35(7)25(14-27(40)31(35)20(5)37(9)10)22-11-12-24-33(42)26(38-17-23(19(3)4)34(38)43)15-29(44-21(6)39)36(24,8)32(22)28/h18-20,22-29,31-33,40,42H,11-17H2,1-10H3/t20-,22-,23+,24-,25-,26-,27-,28+,29+,31-,32+,33+,35-,36+/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)CC(C)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