(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-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)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
PubChem CID: 10919611
Connections displayed (default: 10).
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| Topological Polar Surface Area | 242.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-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)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C35H52O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJPUPUKGXDXYFO-CDOIBZKASA-N |
| Fcsp3 | 0.8857142857142857 |
| Logs | -2.786 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.185 |
| Compound Name | (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-4-hydroxy-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)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.331 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 712.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0223732000000045 |
| Inchi | InChI=1S/C35H52O15/c1-16-29(50-30-28(41)27(40)26(39)23(14-36)49-30)22(37)12-25(47-16)48-18-3-9-34(31(42)43)20-4-7-32(2)19(17-11-24(38)46-15-17)6-10-35(32,45)21(20)5-8-33(34,44)13-18/h11,16,18-23,25-30,36-37,39-41,44-45H,3-10,12-15H2,1-2H3,(H,42,43)/t16-,18+,19-,20+,21-,22+,23-,25+,26-,27+,28-,29+,30+,32-,33+,34-,35+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Cheiranthoides (Plant) Rel Props:Source_db:cmaup_ingredients