[(3S,5S,8S,9R,10R,11S,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 162877787
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,5S,8S,9R,10R,11S,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C26H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQOVAFJGOFWORN-ZBFOBDHASA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -2.453 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.436 |
| Compound Name | [(3S,5S,8S,9R,10R,11S,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-12-oxo-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5618982352941193 |
| Inchi | InChI=1S/C26H34O8/c1-14(27)34-16-6-9-23(2)20-18(7-10-25(23,31)12-16)26(32)11-8-17(15-4-5-19(28)33-13-15)24(26,3)22(30)21(20)29/h4-5,13,16-18,20-21,29,31-32H,6-12H2,1-3H3/t16-,17+,18-,20-,21-,23+,24-,25-,26-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3[C@H](CC[C@@]2(C1)O)[C@]4(CC[C@@H]([C@]4(C(=O)[C@H]3O)C)C5=COC(=O)C=C5)O)C |
| 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 Pinus Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rheum Rhaponticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Samadera Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tasmannia Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients