3-[(3R,5R,10S,13R,14S,17R)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 11967808
Connections displayed (default: 10).
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| Compound Synonyms | 595-21-1, G89200 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | CPFNIKYEDJFRAT-SWTABQFUSA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Compound Name | 3-[(3R,5R,10S,13R,14S,17R)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.314 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 550.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(3R,5R,10S,13R,14S,17R)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.744571800000003 |
| Inchi | InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15?,17-,18-,19?,20?,21?,23+,24+,25?,26?,27+,28+,29-,30+/m1/s1 |
| Smiles | CC1[C@@H](C(C([C@@H](O1)O[C@@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC([C@@H]5C6=CC(=O)OC6)O)O)C)C)O)OC)O |
| Xlogp | 1.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H46O9 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Strophanthus Divaricatus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Strophanthus Kombe (Plant) Rel Props:Source_db:cmaup_ingredients