(5R,8R,9R,10R,13R,14R,17S)-17-[(3S,5R)-3,5-dimethyl-5-propan-2-yloxolan-3-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 162913253
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (5R,8R,9R,10R,13R,14R,17S)-17-[(3S,5R)-3,5-dimethyl-5-propan-2-yloxolan-3-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 8.7 |
| Is Pains | False |
| Molecular Formula | C31H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLFJKLDXLNGGBA-FZNWAETBSA-N |
| Fcsp3 | 0.967741935483871 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (5R,8R,9R,10R,13R,14R,17S)-17-[(3S,5R)-3,5-dimethyl-5-propan-2-yloxolan-3-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.397 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 456.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.046081000000003 |
| Inchi | InChI=1S/C31H52O2/c1-20(2)31(9)18-27(5,19-33-31)21-12-16-29(7)22(21)10-11-24-28(6)15-14-25(32)26(3,4)23(28)13-17-30(24,29)8/h20-24H,10-19H2,1-9H3/t21-,22+,23-,24+,27+,28-,29+,30+,31+/m0/s1 |
| Smiles | CC(C)[C@]1(C[C@@](CO1)(C)[C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Ballyi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Liatris Squarrosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pinus Armandii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Uvaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients