methyl (2S,3R,5R)-2-[[(2R,3R,5S,8R,9S,10R,13R,14S,17R)-10-hydroperoxy-2,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-5-methyloxolane-3-carboxylate
PubChem CID: 101376173
Connections displayed (default: 10).
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (2S,3R,5R)-2-[[(2R,3R,5S,8R,9S,10R,13R,14S,17R)-10-hydroperoxy-2,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-5-methyloxolane-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C29H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NTWQXIKROQBTKK-WZYSMWLRSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -3.694 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.48 |
| Compound Name | methyl (2S,3R,5R)-2-[[(2R,3R,5S,8R,9S,10R,13R,14S,17R)-10-hydroperoxy-2,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-5-methyloxolane-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 566.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3477928000000032 |
| Inchi | InChI=1S/C29H42O11/c1-15-12-27(33,24(32)36-3)25(38-15)39-22-11-17-4-5-20-19(28(17,40-35)13-21(22)30)6-8-26(2)18(7-9-29(20,26)34)16-10-23(31)37-14-16/h10,15,17-22,25,30,33-35H,4-9,11-14H2,1-3H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27+,28-,29+/m1/s1 |
| Smiles | C[C@@H]1C[C@@]([C@@H](O1)O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)OO)CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)(C(=O)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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 Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients