24,24-Dimethyl-5alpha-cholesta-8-en-3beta-ol
PubChem CID: 14238615
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| Compound Synonyms | 24,24-Dimethyl-5alpha-cholesta-8-en-3beta-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,5S,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-5,5,6-trimethylheptan-2-yl]-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.6 |
| Molecular Formula | C29H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRIBXOJDVLJPNZ-ZBEIDSFLSA-N |
| Fcsp3 | 0.9310344827586208 |
| Logs | -2.601 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.014 |
| Compound Name | 24,24-Dimethyl-5alpha-cholesta-8-en-3beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.524451600000001 |
| Inchi | InChI=1S/C29H50O/c1-19(2)27(4,5)15-12-20(3)24-10-11-25-23-9-8-21-18-22(30)13-16-28(21,6)26(23)14-17-29(24,25)7/h19-22,24-25,30H,8-18H2,1-7H3/t20-,21+,22+,24-,25+,28+,29-/m1/s1 |
| Smiles | C[C@H](CCC(C)(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients