11-Oxoerythrodiol
PubChem CID: 15349718
Connections displayed (default: 10).
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| Compound Synonyms | 11-Oxoerythrodiol |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C30H48O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQWZLGYZILZLOV-IPUKRSQLSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.676 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.961 |
| Compound Name | 11-Oxoerythrodiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.700608200000002 |
| Inchi | InChI=1S/C30H48O3/c1-25(2)12-14-30(18-31)15-13-28(6)19(20(30)17-25)16-21(32)24-27(5)10-9-23(33)26(3,4)22(27)8-11-29(24,28)7/h16,20,22-24,31,33H,8-15,17-18H2,1-7H3/t20-,22-,23-,24+,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)CO)C)C)(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Rigidissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Europaeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Isodon Nervosus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Xerophilus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lonicera Fulvotomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Angustiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Awabuki (Plant) Rel Props:Source_db:cmaup_ingredients