24,24-Dimethyl-5alpha-cholest-7-en-22-yn-3beta-ol
PubChem CID: 129837303
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| Compound Synonyms | 24,24-dimethyl-5alpha-cholest-7-en-22-yn-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 | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-5,5,6-trimethylhept-3-yn-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.1 |
| Molecular Formula | C29H46O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QYNJFMAOIGSDFO-OCFIBWRFSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -1.213 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.797 |
| Compound Name | 24,24-Dimethyl-5alpha-cholest-7-en-22-yn-3beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.355 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 410.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.325753200000002 |
| Inchi | InChI=1S/C29H46O/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/h9,19-22,24-26,30H,8,10-11,13-14,16-18H2,1-7H3/t20-,21+,22+,24-,25+,26+,28+,29-/m1/s1 |
| Smiles | C[C@H](C#CC(C)(C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[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