Epipachysamine B
PubChem CID: 70688998
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| Compound Synonyms | Epipachysamine B, N-((3S,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)pyridine-3-carboxamide, N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pyridine-3-carboxamide, CHEMBL2087209, 2552-06-9, NS00094290 |
|---|---|
| Topological Polar Surface Area | 45.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]pyridine-3-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C29H45N3O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMILOBNADVQQTH-QECVUFATSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -2.287 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.56 |
| Compound Name | Epipachysamine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 451.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 451.356 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 451.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.807679254545456 |
| Inchi | InChI=1S/C29H45N3O/c1-19(32(4)5)24-10-11-25-23-9-8-21-17-22(31-27(33)20-7-6-16-30-18-20)12-14-28(21,2)26(23)13-15-29(24,25)3/h6-7,16,18-19,21-26H,8-15,17H2,1-5H3,(H,31,33)/t19-,21-,22-,23-,24+,25-,26-,28-,29+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)NC(=O)C5=CN=CC=C5)C)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ampelopsis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cassia Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all