methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
PubChem CID: 14633225
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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 | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XUYKSQAOCYIBAB-SYKXBTKPSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -2.16 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.474 |
| Compound Name | methyl (2S,4aS,6aR,6aS,6bR,8aR,9S,10S,12aS,14bR)-10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.990964000000002 |
| Inchi | InChI=1S/C31H48O5/c1-26-12-13-27(2,25(35)36-7)17-20(26)19-16-21(33)24-28(3)10-9-23(34)29(4,18-32)22(28)8-11-31(24,6)30(19,5)15-14-26/h16,20,22-24,32,34H,8-15,17-18H2,1-7H3/t20-,22+,23-,24+,26+,27-,28-,29+,30+,31+/m0/s1 |
| Smiles | C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)(C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients