5-[(3S,5S,8R,9R,10R,12S,13S,14S,17R)-3,5,12,14-tetrahydroxy-10,13-dimethyl-11-oxo-1,2,3,4,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID: 162896234
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 5-[(3S,5S,8R,9R,10R,12S,13S,14S,17R)-3,5,12,14-tetrahydroxy-10,13-dimethyl-11-oxo-1,2,3,4,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C24H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYNRCHNCFPXZSR-QQAMXHONSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.042 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.155 |
| Compound Name | 5-[(3S,5S,8R,9R,10R,12S,13S,14S,17R)-3,5,12,14-tetrahydroxy-10,13-dimethyl-11-oxo-1,2,3,4,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1057064064516136 |
| Inchi | InChI=1S/C24H32O7/c1-21-8-5-14(25)11-23(21,29)9-6-16-18(21)19(27)20(28)22(2)15(7-10-24(16,22)30)13-3-4-17(26)31-12-13/h3-4,12,14-16,18,20,25,28-30H,5-11H2,1-2H3/t14-,15+,16+,18-,20+,21+,22-,23-,24-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@H]2C(=O)[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lindera Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rheum Rhaponticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Samadera Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tasmannia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients