N-[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3,4-dimethylpent-3-enamide
PubChem CID: 46939343
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | N-[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3,4-dimethylpent-3-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C30H52N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQXRSAUBFZAXNF-YPJAPOCRSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.278 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.03 |
| Compound Name | N-[(3S,4R,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-4-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3,4-dimethylpent-3-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.403 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.033799600000001 |
| Inchi | InChI=1S/C30H52N2O2/c1-18(2)19(3)17-27(33)31-26-14-16-30(6)24-13-15-29(5)22(20(4)32(7)8)11-12-23(29)21(24)9-10-25(30)28(26)34/h20-26,28,34H,9-17H2,1-8H3,(H,31,33)/t20-,21-,22+,23-,24-,25-,26-,28+,29+,30+/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]([C@@H]4O)NC(=O)CC(=C(C)C)C)C)C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Curvatum (Plant) Rel Props:Source_db:cmaup_ingredients