[(1S,2S,3R,4aS,4bR,6aS,7R,10aS,10bR,12R,12aS)-2-acetyl-7-ethyl-1-formyl-12-hydroxy-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxypentanoate
PubChem CID: 162973099
Connections displayed (default: 10).
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2S,3R,4aS,4bR,6aS,7R,10aS,10bR,12R,12aS)-2-acetyl-7-ethyl-1-formyl-12-hydroxy-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxypentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C32H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSRCYAVUDSOXNB-NPNFASJZSA-N |
| Fcsp3 | 0.90625 |
| Logs | -4.283 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.566 |
| Compound Name | [(1S,2S,3R,4aS,4bR,6aS,7R,10aS,10bR,12R,12aS)-2-acetyl-7-ethyl-1-formyl-12-hydroxy-4b,7,10a,12a-tetramethyl-1,2,3,4,4a,5,6,6a,8,9,10,10b,11,12-tetradecahydrochrysen-3-yl] (3S)-3-hydroxypentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 532.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.338424400000003 |
| Inchi | InChI=1S/C32H52O6/c1-8-20(35)15-27(37)38-22-16-25-31(6)14-11-23-29(4,9-2)12-10-13-30(23,5)24(31)17-26(36)32(25,7)21(18-33)28(22)19(3)34/h18,20-26,28,35-36H,8-17H2,1-7H3/t20-,21-,22+,23-,24+,25-,26+,28-,29+,30-,31+,32+/m0/s1 |
| Smiles | CC[C@@H](CC(=O)O[C@@H]1C[C@H]2[C@@]3(CC[C@H]4[C@](CCC[C@@]4([C@H]3C[C@H]([C@@]2([C@H]([C@@H]1C(=O)C)C=O)C)O)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