Cholesta-22,24-dien-5-ol, 4,4-dimethyl-
PubChem CID: 91692434
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| Compound Synonyms | XNAQMJUOONUYMO-LZDVYMBBSA-N, Cholesta-22,24-dien-5-ol, 4,4-dimethyl-, (22E)-4,4-Dimethylcholesta-22,24-dien-6-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 | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9S,10R,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.6 |
| Molecular Formula | C29H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XNAQMJUOONUYMO-LZDVYMBBSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.456 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.63 |
| Compound Name | Cholesta-22,24-dien-5-ol, 4,4-dimethyl- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.229852400000002 |
| Inchi | InChI=1S/C29H48O/c1-19(2)10-8-11-20(3)22-12-13-23-21-18-25(30)26-27(4,5)15-9-16-29(26,7)24(21)14-17-28(22,23)6/h8,10-11,20-26,30H,9,12-18H2,1-7H3/b11-8+/t20-,21+,22-,23+,24+,25?,26?,28-,29-/m1/s1 |
| Smiles | C[C@H](/C=C/C=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(C4[C@@]3(CCCC4(C)C)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients