[(2R,3S,4R,5R,8S,9S,10R,13S,14S,17S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
PubChem CID: 12095949
Connections displayed (default: 10).
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| Topological Polar Surface Area | 84.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 989.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3S,4R,5R,8S,9S,10R,13S,14S,17S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C32H52N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZNAUPUBBDKHYPU-IYGJKPDYSA-N |
| Fcsp3 | 0.84375 |
| Logs | -4.53 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.281 |
| Compound Name | [(2R,3S,4R,5R,8S,9S,10R,13S,14S,17S)-4-acetyloxy-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-3-(3-methylbut-2-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.388 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.388 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 544.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.904317400000002 |
| Inchi | InChI=1S/C32H52N2O5/c1-18(2)16-28(37)33-29-27(38-20(4)35)17-32(7)25-14-15-31(6)23(19(3)34(8)9)12-13-24(31)22(25)10-11-26(32)30(29)39-21(5)36/h16,19,22-27,29-30H,10-15,17H2,1-9H3,(H,33,37)/t19-,22-,23+,24-,25-,26-,27+,29-,30+,31+,32+/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(C[C@H]([C@@H]([C@@H]4OC(=O)C)NC(=O)C=C(C)C)OC(=O)C)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