N-[(2S,3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide
PubChem CID: 102333328
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | N-[(2S,3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C28H46N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CEWNSGNVQGBGPN-YQZOQXJFSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -3.715 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.046 |
| Compound Name | N-[(2S,3S,4R,5R,8R,9S,10R,13S,14S)-17-[(1S)-1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-methylbut-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.351 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4249594 |
| Inchi | InChI=1S/C28H46N2O3/c1-16(2)14-24(32)29-25-23(31)15-28(5)21-12-13-27(4)19(17(3)30(6)7)10-11-20(27)18(21)8-9-22(28)26(25)33/h10,14,17-18,20-23,25-26,31,33H,8-9,11-13,15H2,1-7H3,(H,29,32)/t17-,18-,20-,21-,22-,23-,25-,26+,27+,28+/m0/s1 |
| Smiles | C[C@@H](C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@@H]([C@@H]4O)NC(=O)C=C(C)C)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