3-(Acetyloxy)-5-hydroxyergost-24(28)-en-6-yl acetate
PubChem CID: 90473755
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| Compound Synonyms | PCGPSWIIRHAQQK-KLBDUKFCSA-N, 3-(Acetyloxy)-5-hydroxyergost-24(28)-en-6-yl acetate #, 24-Methylenecholestane-3.beta.,5.alpha.,6.beta.-triol-3.beta.,6.beta.-diacetate |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C32H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCGPSWIIRHAQQK-KLBDUKFCSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.781 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.358 |
| Compound Name | 3-(Acetyloxy)-5-hydroxyergost-24(28)-en-6-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 516.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.609630600000002 |
| Inchi | InChI=1S/C32H52O5/c1-19(2)20(3)9-10-21(4)26-11-12-27-25-17-29(37-23(6)34)32(35)18-24(36-22(5)33)13-16-31(32,8)28(25)14-15-30(26,27)7/h19,21,24-29,35H,3,9-18H2,1-2,4-8H3/t21-,24+,25+,26-,27+,28+,29-,30-,31-,32+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)OC(=O)C)C)O)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Sevangensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Blanda (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Sternbergianum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polanisia Dodecandra (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Prunus Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients