Agrostophyllinone
PubChem CID: 12086789
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| Compound Synonyms | Agrostophyllinone, (5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,5,6,7,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 9.4 |
| Molecular Formula | C31H50O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMUZBFSAENLNRV-NBNXUQIRSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -6.866 |
| Rotatable Bond Count | 5.0 |
| Logd | 6.078 |
| Compound Name | Agrostophyllinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 438.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.164788000000001 |
| Inchi | InChI=1S/C31H50O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h15,20,22-23,25-26H,3,10-14,16-19H2,1-2,4-9H3/t22-,23-,25-,26+,29-,30-,31+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostophyllum Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients