5alpha,8alpha-Epidioxycholesta-6,9(11),22-trien-3beta-ol
PubChem CID: 15454717
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| Compound Synonyms | 5alpha,8alpha-Epidioxycholesta-6,9(11),22-trien-3beta-ol, (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol, (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-((E,2R)-6-methylhept-3-en-2-yl)-16,17-dioxapentacyclo(13.2.2.01,9.02,6.010,15)nonadeca-8,18-dien-13-ol, CHEMBL249911, CHEBI:215695 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2R,5R,6R,10R,13S,15S)-6,10-dimethyl-5-[(E,2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C27H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAUMZAZCOGASOU-LRCFNPBWSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -5.677 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.979 |
| Compound Name | 5alpha,8alpha-Epidioxycholesta-6,9(11),22-trien-3beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.794506800000001 |
| Inchi | InChI=1S/C27H40O3/c1-18(2)7-6-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25)15-16-27(22,23)30-29-26/h6,8,12,15-16,18-22,28H,7,9-11,13-14,17H2,1-5H3/b8-6+/t19-,20+,21-,22-,24-,25-,26-,27+/m1/s1 |
| Smiles | C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pachysandra Procumbens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Trema Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients