[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-10-formyl-5,12,14-trihydroxy-13-methyl-11-oxo-17-(2H-pyran-5-yl)-1,2,3,4,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID: 163009225
Connections displayed (default: 10).
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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 | 972.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,5S,8R,9S,10S,12S,13S,14S,17R)-10-formyl-5,12,14-trihydroxy-13-methyl-11-oxo-17-(2H-pyran-5-yl)-1,2,3,4,6,7,8,9,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C26H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REKMANOBFAZROQ-KJVOSPOCSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -2.35 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.066 |
| Compound Name | [(3S,5S,8R,9S,10S,12S,13S,14S,17R)-10-formyl-5,12,14-trihydroxy-13-methyl-11-oxo-17-(2H-pyran-5-yl)-1,2,3,4,6,7,8,9,12,15,16,17-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 | -2.8962100000000017 |
| Inchi | InChI=1S/C26H34O8/c1-15(28)34-17-5-8-24(14-27)20-19(6-9-25(24,31)12-17)26(32)10-7-18(16-4-3-11-33-13-16)23(26,2)22(30)21(20)29/h3-4,13-14,17-20,22,30-32H,5-12H2,1-2H3/t17-,18+,19+,20+,22+,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@@H](C3=O)O)C)C5=COCC=C5)O)C=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 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