(22e)-3beta-Hydroxycholesta-5,22-dien-24-one
PubChem CID: 15429542
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| Compound Synonyms | CHEMBL3356400, BDBM50041408, (22e)-3beta-hydroxycholesta-5,22-dien-24-one |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (E,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-4-en-3-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 6.6 |
| Molecular Formula | C27H42O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMXMLOFNEQBYHM-INVHITAPSA-N |
| Fcsp3 | 0.8148148148148148 |
| Logs | -4.734 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.511 |
| Compound Name | (22e)-3beta-Hydroxycholesta-5,22-dien-24-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 398.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.2055122 |
| Inchi | InChI=1S/C27H42O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h6-7,11,17-18,20-24,28H,8-10,12-16H2,1-5H3/b11-6+/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 |
| Smiles | C[C@H](/C=C/C(=O)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caulerpa Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients