24-Methylene,25,26,27-trimethylcholest-5-en-3beta-ol
PubChem CID: 52931356
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| Compound Synonyms | 25-methylxestosterol, 24-methylene,25,26,27-trimethylcholest-5-en-3beta-ol, LMST01031040 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-ethyl-6-methyl-5-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 10.2 |
| Molecular Formula | C31H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZJKCEWNYXFSSJJ-ANSWHRQLSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -6.951 |
| Rotatable Bond Count | 7.0 |
| Logd | 6.569 |
| Compound Name | 24-Methylene,25,26,27-trimethylcholest-5-en-3beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.568187200000002 |
| Inchi | InChI=1S/C31H52O/c1-8-29(5,9-2)22(4)11-10-21(3)26-14-15-27-25-13-12-23-20-24(32)16-18-30(23,6)28(25)17-19-31(26,27)7/h12,21,24-28,32H,4,8-11,13-20H2,1-3,5-7H3/t21-,24+,25+,26-,27+,28+,30+,31-/m1/s1 |
| Smiles | CCC(C)(CC)C(=C)CC[C@@H](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 | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Pierrei (Plant) Rel Props:Source_db:cmaup_ingredients