[(1S,2S,3R,4aS,4bR,6aR,7S,10aS,10bS,12aS)-2-acetyl-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-12-oxo-2,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydro-1H-chrysen-3-yl] (3S)-3-hydroxy-4-methylpentanoate
PubChem CID: 162882024
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 97.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3R,4aS,4bR,6aR,7S,10aS,10bS,12aS)-2-acetyl-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-12-oxo-2,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydro-1H-chrysen-3-yl] (3S)-3-hydroxy-4-methylpentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C33H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCWGXSMEFJNABK-XPXBSAGBSA-N |
| Fcsp3 | 0.8787878787878788 |
| Logs | -4.417 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.67 |
| Compound Name | [(1S,2S,3R,4aS,4bR,6aR,7S,10aS,10bS,12aS)-2-acetyl-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-12-oxo-2,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydro-1H-chrysen-3-yl] (3S)-3-hydroxy-4-methylpentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.376 |
| 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 | -6.488492600000001 |
| Inchi | InChI=1S/C33H52O6/c1-9-30(5)12-10-13-31(6)24(30)11-14-32(7)25(31)17-27(37)33(8)21(18-34)29(20(4)35)23(16-26(32)33)39-28(38)15-22(36)19(2)3/h18-19,21-26,29,36H,9-17H2,1-8H3/t21-,22-,23+,24+,25-,26-,29-,30-,31-,32+,33+/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]([C@@H]4C=O)C(=O)C)OC(=O)C[C@@H](C(C)C)O)C)C)C)C |
| 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