(3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carboxylic acid
PubChem CID: 145949001
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| Compound Synonyms | CHEMBL4299269 |
|---|---|
| Topological Polar Surface Area | 231.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C36H54O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKSUJTJSZSNDNJ-PCURSIRYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -4.875 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.608 |
| Compound Name | (3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 726.346 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.346 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 726.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5158406000000046 |
| Inchi | InChI=1S/C36H54O15/c1-16-29(51-31-27(41)26(40)25(39)23(14-37)50-31)30(46-3)28(42)32(48-16)49-19-6-10-35(33(43)44)18(13-19)4-5-22-21(35)7-9-34(2)20(8-11-36(22,34)45)17-12-24(38)47-15-17/h12,16,18-23,25-32,37,39-42,45H,4-11,13-15H2,1-3H3,(H,43,44)/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+,32-,34-,35-,36+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C(=O)O)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thevetia Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients