[(3R,3aS,4S,5aS,5bR,7aR,8S,11aS,11bS,13aS,13bS)-8-ethyl-3-methoxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
PubChem CID: 162894037
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3R,3aS,4S,5aS,5bR,7aR,8S,11aS,11bS,13aS,13bS)-8-ethyl-3-methoxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCLKFPZVYYGNMZ-ADLLFVPOSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.695 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.159 |
| Compound Name | [(3R,3aS,4S,5aS,5bR,7aR,8S,11aS,11bS,13aS,13bS)-8-ethyl-3-methoxy-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.738795800000001 |
| Inchi | InChI=1S/C30H48O5/c1-9-26(3)12-10-13-27(4)21(26)11-14-28(5)22(27)16-24(32)29(6)19-17-34-30(7,33-8)25(19)20(15-23(28)29)35-18(2)31/h19-23,25H,9-17H2,1-8H3/t19-,20-,21+,22-,23-,25-,26-,27-,28+,29+,30+/m0/s1 |
| Smiles | CC[C@]1(CCC[C@]2([C@@H]1CC[C@@]3([C@H]2CC(=O)[C@]4([C@H]3C[C@@H]([C@@H]5[C@@H]4CO[C@@]5(C)OC)OC(=O)C)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Monachosorum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Salvia Karabachensis (Plant) Rel Props:Source_db:cmaup_ingredients