3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5R,6R)-5,6-dihydroxy-4-methoxyoxan-2-yl]oxy-14-hydroxy-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: 145979327
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4282921, BDBM50465464 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 937.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5R,6R)-5,6-dihydroxy-4-methoxyoxan-2-yl]oxy-14-hydroxy-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 | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C29H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYEQRNLCWWZJJT-UDZBTMSNSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -4.391 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.35 |
| Compound Name | 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5R,6R)-5,6-dihydroxy-4-methoxyoxan-2-yl]oxy-14-hydroxy-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 | 520.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.120810600000001 |
| Inchi | InChI=1S/C29H44O8/c1-27-9-6-18(36-24-14-22(34-3)25(31)26(32)37-24)13-17(27)4-5-21-20(27)7-10-28(2)19(8-11-29(21,28)33)16-12-23(30)35-15-16/h12,17-22,24-26,31-33H,4-11,13-15H2,1-3H3/t17-,18+,19-,20+,21-,22+,24-,25-,26-,27+,28-,29+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)O)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients