(8S,10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 16401562
Connections displayed (default: 10).
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| Compound Synonyms | MEGxm0_000472, SCHEMBL12237373, ACon1_002078, AKOS030503393, NCGC00179853-01, BRD-A51738545-001-01-0 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (8S,10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RJKFOVLPORLFTN-VELUJEBJSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -4.076 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.208 |
| Compound Name | (8S,10R,13S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 314.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1618078 |
| Inchi | InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18?,19?,20-,21+/m0/s1 |
| Smiles | CC(=O)[C@H]1CCC2[C@@]1(CCC3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients