N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]formamide
PubChem CID: 163010893
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]formamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C24H38N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BRKREXSOPCTPTI-UPVUKQMHSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.207 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.125 |
| Compound Name | N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]formamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.293 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 386.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.510096000000001 |
| Inchi | InChI=1S/C24H38N2O2/c1-15(26(4)5)17-8-9-18-16-6-7-20-22(28)21(25-14-27)11-13-24(20,3)19(16)10-12-23(17,18)2/h11,14-20H,6-10,12-13H2,1-5H3,(H,25,27)/t15-,16+,17-,18+,19+,20+,23-,24-/m1/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(C4=O)NC=O)C)C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ampelopsis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cassia Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients