24,24,26-Trimethylcholest-5,25(27)-dien-3beta-ol
PubChem CID: 52931357
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| Compound Synonyms | Durissimasterol, 24,24,26-trimethylcholest-5,25(27)-dien-3beta-ol, CHEBI:173005, LMST01031043, (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethyl-6-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 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-5,5-dimethyl-6-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 | 9.7 |
| Molecular Formula | C30H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTQQODGMWJGROK-CMZGQUJUSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -6.894 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.35 |
| Compound Name | 24,24,26-Trimethylcholest-5,25(27)-dien-3beta-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.207019800000001 |
| Inchi | InChI=1S/C30H50O/c1-8-21(3)28(4,5)16-13-20(2)25-11-12-26-24-10-9-22-19-23(31)14-17-29(22,6)27(24)15-18-30(25,26)7/h9,20,23-27,31H,3,8,10-19H2,1-2,4-7H3/t20-,23+,24+,25-,26+,27+,29+,30-/m1/s1 |
| Smiles | CCC(=C)C(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