3-[(3S,5S,8R,9R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-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: 162927174
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | COIUWGNHAYDCDZ-RYZDBJHRSA-N |
| Fcsp3 | 0.9142857142857144 |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Compound Name | 3-[(3S,5S,8R,9R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-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 | 698.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.351 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 698.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | 3-[(3S,5S,8R,9R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-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 | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -3.370378600000004 |
| Inchi | InChI=1S/C35H54O14/c1-33-8-5-18(47-32-30(43)28(41)26(39)23(49-32)15-46-31-29(42)27(40)25(38)22(13-36)48-31)12-17(33)3-4-21-20(33)6-9-34(2)19(7-10-35(21,34)44)16-11-24(37)45-14-16/h11,17-23,25-32,36,38-44H,3-10,12-15H2,1-2H3/t17-,18-,19+,20+,21+,22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,33-,34+,35-/m0/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]6[C@H]([C@@H]([C@H]([C@@H](O6)CO[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O)O |
| Xlogp | -0.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C35H54O14 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients