Dinosterol
PubChem CID: 6441076
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dinosterol, UNII-91FGT6HJ59, 58670-63-6, 91FGT6HJ59, DINOSTEROL [MI], (3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, 4alpha,23,24-Trimethyl-5alpha-cholest-22-en-3beta-ol, ERGOST-22-EN-3-OL, 4,23-DIMETHYL-, (3.BETA.,4.ALPHA.,5.ALPHA.,22E)-, (3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-((E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-ol, SCHEMBL155304, DTXSID901030126, Q5278698, 4 alpha,23,24-trimethyl-5 alpha-cholest-22-en-3 beta-ol, (3beta,4alpha,5alpha,22E)-4,23-Dimethylergost-22-en-3-ol, ERGOST-22-EN-3-OL, 4,23-DIMETHYL-, (3BETA,4ALPHA,5ALPHA,22E)- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.9 |
| Molecular Formula | C30H52O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPFIPZJIWTZLEY-DAABMGJCSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -6.579 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.448 |
| Compound Name | Dinosterol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.402 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.471219000000001 |
| Inchi | InChI=1S/C30H52O/c1-18(2)21(5)19(3)17-20(4)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h17-18,20-28,31H,9-16H2,1-8H3/b19-17+/t20-,21-,22+,23+,24-,25+,26+,27+,28+,29-,30+/m1/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1O)C)C)[C@H](C)/C=C(\C)/[C@H](C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bruguiera Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rumex Crispus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scutellaria Altissima (Plant) Rel Props:Source_db:cmaup_ingredients