[(1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] (3S)-3-hydroxypentanoate
PubChem CID: 162929366
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 911.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] (3S)-3-hydroxypentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.3 |
| Molecular Formula | C31H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDEUTUVWHAOBSE-WFELXYPGSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -4.812 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.775 |
| Compound Name | [(1S,4aS,4bR,6S,6aR,9R,10aS,10bR,12aS)-8-acetyl-1-ethyl-9-hydroxy-1,4a,6a,10b-tetramethyl-2,3,4,4b,5,6,9,10,10a,11,12,12a-dodecahydrochrysen-6-yl] (3S)-3-hydroxypentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.081363200000002 |
| Inchi | InChI=1S/C31H50O5/c1-8-20(33)15-27(35)36-26-17-25-29(5)13-10-12-28(4,9-2)23(29)11-14-30(25,6)24-16-22(34)21(19(3)32)18-31(24,26)7/h18,20,22-26,33-34H,8-17H2,1-7H3/t20-,22+,23-,24-,25+,26-,28-,29-,30-,31+/m0/s1 |
| Smiles | CC[C@@H](CC(=O)O[C@H]1C[C@@H]2[C@]3(CCC[C@]([C@@H]3CC[C@]2([C@H]4[C@]1(C=C([C@@H](C4)O)C(=O)C)C)C)(C)CC)C)O |
| Nring | 4.0 |
| 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