Terminamine A
PubChem CID: 70693226
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| Compound Synonyms | Terminamine A, (3S)-1-((3S,5R,8R,9S,10R,13S,14S,16S,17S)-17-((1S)-1-(dimethylamino)ethyl)-16-hydroxy-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthren-3-yl)-3-propan-2-ylazetidin-2-one, (3S)-1-[(3S,5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one, CHEMBL2087199, 1389397-30-1 |
|---|---|
| Topological Polar Surface Area | 60.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S)-1-[(3S,5R,8R,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-10,13-dimethyl-4-oxo-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-3-propan-2-ylazetidin-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C29H48N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CZSDSCGXOOKZPH-LNOGRUMPSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -3.639 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.444 |
| Compound Name | Terminamine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.366 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.644226800000001 |
| Inchi | InChI=1S/C29H48N2O3/c1-16(2)19-15-31(27(19)34)23-11-13-28(4)20-10-12-29(5)22(18(20)8-9-21(28)26(23)33)14-24(32)25(29)17(3)30(6)7/h16-25,32H,8-15H2,1-7H3/t17-,18+,19+,20-,21-,22-,23-,24-,25-,28+,29-/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4=O)N5C[C@@H](C5=O)C(C)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