(24r)-5alpha-Stigmast-7-en-22-yn-3beta-ol
PubChem CID: 129836519
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| Compound Synonyms | (24r)-5alpha-stigmast-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 | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,5S,9R,10S,13R,14R,17R)-17-[(2S,5R)-5-ethyl-6-methylhept-3-yn-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C29H46O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CERBNCOOEAIBFQ-XCFYOIDPSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -6.802 |
| Rotatable Bond Count | 3.0 |
| Logd | 6.09 |
| Compound Name | (24r)-5alpha-Stigmast-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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.2597532000000005 |
| Inchi | InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-23,25-27,30H,7,10,12-18H2,1-6H3/t20-,21+,22+,23+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | CC[C@@H](C#C[C@@H](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)C(C)C |
| Nring | 4.0 |
| 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