[(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-hydroxy-4-methylpentanoate
PubChem CID: 163076442
Connections displayed (default: 10).
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| 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-hydroxy-4-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C32H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHOQURXVYYDMNQ-MITQZUOSSA-N |
| Fcsp3 | 0.875 |
| Logs | -2.967 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.031 |
| 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-hydroxy-4-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 516.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.439230600000003 |
| Inchi | InChI=1S/C32H52O5/c1-9-29(5)12-10-13-30(6)24(29)11-14-31(7)25-15-23(35)21(20(4)33)18-32(25,8)27(17-26(30)31)37-28(36)16-22(34)19(2)3/h18-19,22-27,34-35H,9-17H2,1-8H3/t22-,23+,24-,25-,26+,27-,29-,30-,31-,32+/m0/s1 |
| Smiles | CC[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@@H]([C@]4([C@H]3C[C@H](C(=C4)C(=O)C)O)C)OC(=O)C[C@@H](C(C)C)O)C)C)C |
| Nring | 6.0 |
| 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