(7R,8R,9S,10R,13R,14R,17R)-7-hydroxy-17-[(2S,3R)-3-hydroxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 162886645
Connections displayed (default: 10).
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| Topological Polar Surface Area | 70.1 |
|---|---|
| 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,8R,9S,10R,13R,14R,17R)-7-hydroxy-17-[(2S,3R)-3-hydroxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C28H42O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RPCWUNDQUXNHLA-RFLZFLHXSA-N |
| Fcsp3 | 0.8214285714285714 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (7R,8R,9S,10R,13R,14R,17R)-7-hydroxy-17-[(2S,3R)-3-hydroxy-4-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl]-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 |
| Brenk Violation | True |
| 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 | -5.363268000000001 |
| Inchi | InChI=1S/C28H42O4/c1-16(23(31)15-28(6)25(2,3)32-28)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](C[C@]5(C(O5)(C)C)C)O |
| 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