(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(1S)-1-[(2R,4R)-4-(2-hydroxypropan-2-yl)-4-methyloxetan-2-yl]ethyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 163190010
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(1S)-1-[(2R,4R)-4-(2-hydroxypropan-2-yl)-4-methyloxetan-2-yl]ethyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C28H42O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PICAJQQOEBUQNI-PQPMHOMLSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -4.274 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.952 |
| Compound Name | (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(1S)-1-[(2R,4R)-4-(2-hydroxypropan-2-yl)-4-methyloxetan-2-yl]ethyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 442.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.429268 |
| Inchi | InChI=1S/C28H42O4/c1-16(23-15-28(6,32-23)25(2,3)31)19-7-8-20-24-21(10-12-27(19,20)5)26(4)11-9-18(29)13-17(26)14-22(24)30/h9,11,13,16,19-24,30-31H,7-8,10,12,14-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,26-,27+,28+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)O)C)[C@H]5C[C@](O5)(C)C(C)(C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients