[(2S)-2,3-dihydroxypropyl] (1R,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
PubChem CID: 10970891
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 609.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S)-2,3-dihydroxypropyl] (1R,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C23H38O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MWAJABGHRMTDDP-VBXABHHASA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -4.72 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.62 |
| Compound Name | [(2S)-2,3-dihydroxypropyl] (1R,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.893628600000001 |
| Inchi | InChI=1S/C23H38O4/c1-15-7-8-18-22(4)11-6-10-21(2,3)17(22)9-12-23(18,5)19(15)20(26)27-14-16(25)13-24/h7,16-19,24-25H,6,8-14H2,1-5H3/t16-,17-,18+,19-,22-,23+/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@@H]1C(=O)OC[C@H](CO)O)C)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Podophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sonchus Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients